LAMMPS WWW Site

LAMMPS Publications

This page lists papers that cite LAMMPS via the original 1995 J Comp Phys paper discussed here, which includes a discussion of the basic parallel algorithms in LAMMPS. Papers that describe later algorithmic development in LAMMPS are also listed here.

This list is generated from the ISI WWW of Knowledge bibliographic database. Many of the papers listed include discussions of simulation results generated with LAMMPS, but some describe other codes or algorithms and may only cite LAMMPS in passing.

If your paper is not listed here for some reason, feel free to send us the info. If the simulations in your paper produced cool pictures or animations, we'll be pleased to add them to the Pictures or Movies pages, if you send email to the developers.


2014 2013 2012 2011 2010 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 and before

2015

At the end of the year, papers published in 2015 that cite LAMMPS will be posted here.


2014

Computer simulations of fluid flow over catalytic surfaces for water splitting, Leebyn Chong and Meenakshi Dutt, APPLIED SURFACE SCIENCE, 323, 96-104 (2014). (DOI: 10.1016/j.apsusc.2014.08.172) abstract

Nonlocal thermal transport across embedded few-layer graphene sheets, Ying Liu and Scott T. Huxtable and Bao Yang and Bobby G. Sumpter and Rui Qiao, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 502101 (2014). (DOI: 10.1088/0953-8984/26/50/502101) abstract

Boundary plane distribution for Sigma 13 grain boundaries in magnesium, Andriy Ostapovets and Peter Molnar and Pavel Lejcek, MATERIALS LETTERS, 137, 102-105 (2014). (DOI: 10.1016/j.matlet.2014.08.152) abstract

Effect of aspect ratio on the mechanical properties of metallic glasses, Z. D. Sha and L. C. He and S. Xu and Q. X. Pei and Z. S. Liu and Y. W. Zhang and T. J. Wang, SCRIPTA MATERIALIA, 93, 36-39 (2014). (DOI: 10.1016/j.scriptamat.2014.08.025) abstract

Thermal conductivity and energetic recoils in UO2 using a many-body potential model, M. J. Qin and M. W. D. Cooper and E. Y. Kuo and M. J. D. Rushton and R. W. Grimes and G. R. Lumpkin and S. C. Middleburgh, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 495401 (2014). (DOI: 10.1088/0953-8984/26/49/495401) abstract

Free-standing silicene obtained by cooling from 2D liquid Si: structure and thermodynamic properties, Vo Van Hoang and Huynh Thi Cam Mi, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 495303 (2014). (DOI: 10.1088/0022-3727/47/49/95303) abstract

GneimoSim: A Modular Internal Coordinates Molecular Dynamics Simulation Package, Adrien B. Larsen and Jeffrey R. Wagner and Saugat Kandel and Romelia Salomon-Ferrer and Nagarajan Vaidehi and Abhinandan Jain, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 2245-2255 (2014). (DOI: 10.1002/jcc.23743) abstract

Experimental and modeling study on charge storage/transfer mechanism of graphene-based supercapacitors, Shuai Ban and Xie Jing and Hongjun Zhou and Lei Zhang and Jiujun Zhang, JOURNAL OF POWER SOURCES, 268, 604-609 (2014). (DOI: 10.1016/j.jpowsour.2014.06.037) abstract

Ionic Liquids at Nonane-Water Interfaces: Molecular Dynamics Studies, Sourav Palchowdhury and B. L. Bhargava, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 13930-13939 (2014). (DOI: 10.1021/jp508950k) abstract

Kokkos: Enabling manycore performance portability through polymorphic memory access patterns, H. Carter Edwards and Christian R. Trott and Daniel Sunderland, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 74, 3202-3216 (2014). (DOI: 10.1016/j.jpdc.2014.07.003) abstract

C-60-Mediated Molecular Shape Sorting: Separation and Purification of Geometrical Isomers, Moumita Rana and R. Bharathanatha Reddy and Bibhuti Bhusan Rath and Ujjal K. Gautam, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 53, 13523-13527 (2014). (DOI: 10.1002/anie.201408981) abstract

Molecular dynamics investigation of the effect of copper nanoparticle on the solid contact between friction surfaces, Chengzhi Hu and Minli Bai and Jizu Lv and Hao Liu and Xiaojie Li, APPLIED SURFACE SCIENCE, 321, 302-309 (2014). (DOI: 10.1016/j.apsusc.2014.10.006) abstract

Investigation of the shape transferability of nanoscale multi-tip diamond tools in the diamond turning of nanostructures, Xichun Luo and Zhen Tong and Yingchun Liang, APPLIED SURFACE SCIENCE, 321, 495-502 (2014). (DOI: 10.1016/j.apsusc.2014.10.052) abstract

Development of lattice inversion modified embedded atom method and its applications, Xianbao Duan and Bing Zhou and Rong Chen and Huamin Zhou and Yanwei Wen and Bin Shan, CURRENT APPLIED PHYSICS, 14, 1794-1802 (2014). (DOI: 10.1016/j.cap.2014.10.014) abstract

Constant pressure hybrid Monte Carlo simulations in GROMACS, Mario Fernandez-Pendas and Bruno Escribano and Tijana Radivojevic and Elena Akhmatskaya, JOURNAL OF MOLECULAR MODELING, 20, 2487 (2014). (DOI: 10.1007/s00894-014-2487-y) abstract

Kelvin-Helmholtz instability in dusty plasma medium: Fluid and particle approach, Sanat Tiwari and Vikram Dharodi and Amita Das and Predhiman Kaw and Abhijit Sen, JOURNAL OF PLASMA PHYSICS, 80, 817-823 (2014). (DOI: 10.1017/S0022377814000397) abstract

Strong mechanical coupling between the carbon nanotube and the inner streaming water flow, Y. D. Kuang and S. Q. Shi, MICROFLUIDICS AND NANOFLUIDICS, 17, 1053-1060 (2014). (DOI: 10.1007/s10404-014-1391-1) abstract

A new mechanism for twin growth in Mg alloys, A. Luque and M. Ghazisaeidi and W. A. Curtin, ACTA MATERIALIA, 81, 442-456 (2014). (DOI: 10.1016/j.actamat.2014.08.052) abstract

Fabric and Effective Stress Distribution in Internally Unstable Soils, T. Shire and C. O'Sullivan and K. J. Hanley and R. J. Fannin, JOURNAL OF GEOTECHNICAL AND GEOENVIRONMENTAL ENGINEERING, 140, 04014072 (2014). (DOI: 10.1061/(ASCE)GT.1943-5606.0001184) abstract

Anisotropy and temperature dependence of structural, thermodynamic, and elastic properties of crystalline cellulose I-beta: a first-principles investigation, Fernando L. Dri and ShunLi Shang and Louis G. Hector Jr. and Paul Saxe and Zi-Kui Liu and Robert J. Moon and Pablo D. Zavattieri, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 085012 (2014). (DOI: 10.1088/0965-0393/22/8/085012) abstract

Orientation-dependent crystal instability of gamma-TiAl in nanoindentation investigated by a multiscale interatomic potential finite-element model, Kai Xiong and Xiaohui Liu and Jianfeng Gu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 085013 (2014). (DOI: 10.1088/0965-0393/22/8/085013) abstract

How to identify dislocations in molecular dynamics simulations?, Li Duo and Wang FengChao and Yang ZhenYu and Zhao YaPu, SCIENCE CHINA- PHYSICS MECHANICS & ASTRONOMY, 57, 2177-2187 (2014). (DOI: 10.1007/s11433-014-5617-8) abstract

Effects of Interfacial Bonding on Friction and Wear at Silica/Silica Interfaces, Ao Li and Yun Liu and Izabela Szlufarska, TRIBOLOGY LETTERS, 56, 481-490 (2014). (DOI: 10.1007/s11249-014-0425-x) abstract

Adjoint design sensitivity analysis of molecular dynamics in parallel computing environment, Hong-Lae Jang and Jae-Hyun Kim and Youmie Park and Seonho Cho, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 10, 379-394 (2014). (DOI: 10.1007/s10999-014-9253-2) abstract

Superlubricity-activated thinning of graphite flakes compressed by passivated crystalline silicon substrates for graphene exfoliation, Amir Shakouri and Jingjie Yeo and Teng Yong Ng and Zishun Liu and Hayden Taylor, CARBON, 80, 68-74 (2014). (DOI: 10.1016/j.carbon.2014.08.026) abstract

Effect of hydrogenation on graphene thermal transport, Giuliana Barbarino and Claudio Melis and Luciano Colombo, CARBON, 80, 167-173 (2014). (DOI: 10.1016/j.carbon.2014.08.052) abstract

Wetting and spreading of long-chain ZDOL polymer nanodroplet on graphene-coated amorphous carbon, V. Sorkin and Y. W. Zhang, SURFACE SCIENCE, 630, 71-77 (2014). (DOI: 10.1016/j.susc.2014.07.004) abstract

Microstructure- and surface orientation-dependent mechanical behaviors of Ag nanowires under bending, S. B. Zhang, COMPUTATIONAL MATERIALS SCIENCE, 95, 53-62 (2014). (DOI: 10.1016/j.commatsci.2014.07.016) abstract

Structural evolution of nanoparticles under picosecond stress wave consolidation, Chong Li and Kelsey Burney and Kevin Bergler and Xinwei Wang, COMPUTATIONAL MATERIALS SCIENCE, 95, 74-83 (2014). (DOI: 10.1016/j.commatsci.2014.07.036) abstract

Molecular dynamics study of the micro-spallation of single crystal tin, Yi Liao and Meizhen Xiang and Xiangguo Zeng and Jun Chen, COMPUTATIONAL MATERIALS SCIENCE, 95, 89-98 (2014). (DOI: 10.1016/j.commatsci.2014.07.014) abstract

The effects of adhesive strength and load on material transfer in nanoscale wear, Xiaoli Hu and Sriram Sundararajan and Ashlie Martini, COMPUTATIONAL MATERIALS SCIENCE, 95, 464-469 (2014). (DOI: 10.1016/j.commatsci.2014.08.014) abstract

Crystallization of supercooled liquid and glassy Fe thin films, Vo Van Hoang and Nguyen Truong Long and Do Ngoc Son, COMPUTATIONAL MATERIALS SCIENCE, 95, 491-501 (2014). (DOI: 10.1016/j.commatsci.2014.08.020) abstract

Amorphization anisotropy and the internal of amorphous layer in diamond nanoscale friction, Ning Yang and WenJun Zong and ZengQiang Li and Tao Sun, COMPUTATIONAL MATERIALS SCIENCE, 95, 551-556 (2014). (DOI: 10.1016/j.commatsci.2014.08.040) abstract

Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide, Stijn Huygh and Annemie Bogaerts and Adri C. T. van Duin and Erik C. Neyts, COMPUTATIONAL MATERIALS SCIENCE, 95, 579-591 (2014). (DOI: 10.1016/j.commatsci.2014.07.056) abstract

Effect of boundary conditions on the MD simulation of nanoindentation, Mohammadreza Yaghoobi and George Z. Voyiadjis, COMPUTATIONAL MATERIALS SCIENCE, 95, 626-636 (2014). (DOI: 10.1016/j.commatsci.2014.08.013) abstract

Static and dynamic behavior of water droplet on solid surfaces with pillar-type nanostructures from molecular dynamics simulation, D. Niu and G. H. Tang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 79, 647-654 (2014). (DOI: 10.1016/j.ijheatmasstransfer.2014.08.047) abstract

A study on the vibration induced transport of nanoabrasives in liquid medium, Sagil James and Murali M. Sundaram, POWDER TECHNOLOGY, 268, 150-157 (2014). (DOI: 10.1016/j.powtec.2014.08.032) abstract

Lubricant depletion due to moving laser heating: A molecular dynamics simulation study, B. Li and C. H. Wong, TRIBOLOGY INTERNATIONAL, 80, 41-48 (2014). (DOI: 10.1016/j.triboint.2014.06.020) abstract

Molecular statics simulations of intergranular fracture along I 11 pound tilt grain boundaries in copper bicrystals, C. B. Cui and H. G. Beom, JOURNAL OF MATERIALS SCIENCE, 49, 8355-8364 (2014). (DOI: 10.1007/s10853-014-8545-0) abstract

Buckling of Cu-Zr-based metallic glasses nanowires: molecular dynamics study of surface effects, Javier Wachter and Gonzalo Gutierrez and Alejandro Zuniga and Rodrigo Palma, JOURNAL OF MATERIALS SCIENCE, 49, 8051-8056 (2014). (DOI: 10.1007/s10853-014-8512-9) abstract

On the time scale associated with Monte Carlo simulations, Kristof M. Bal and Erik C. Neyts, JOURNAL OF CHEMICAL PHYSICS, 141, 204104 (2014). (DOI: 10.1063/1.4902136) abstract

Morphology and molecular bridging in comb- and star-shaped diblock copolymers, Kyle E. Hart and Lauren J. Abbott and Martin Lisal and Coray M. Colina, JOURNAL OF CHEMICAL PHYSICS, 141, 204902 (2014). (DOI: 10.1063/1.4902051) abstract

A coarse-grained simulation for tensile behavior of 2D Au nanocrystal superlattices, X. P. Liu and Y. Ni and L. H. He, NANOTECHNOLOGY, 25, 475704 (2014). (DOI: 10.1088/0957-4484/25/47/475704) abstract

Pressure-Induced Conformation Transition of o-Phenylene Solvated in Bulk Hydrocarbons, Massimo Riello and Giovanni Doni and Sorin V. Filip and Martin Gold and Alessandro De Vita, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 13689-13696 (2014). (DOI: 10.1021/jp5096272) abstract

Coarse-Grained Modeling of Peptidic/PDMS Triblock Morphology, J. Casey Johnson and LaShanda T. J. Korley and Mesfin Tsige, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 13718-13728 (2014). (DOI: 10.1021/jp506553v) abstract

Ellipsoidal Janus Nanoparticles Assembled at Spherical Oil/Water Interfaces, Xuan-Cuong Luu and Alberto Striolo, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 13737-13743 (2014). (DOI: 10.1021/jp5085422) abstract

Shot noise variation within ensembles of gold atomic break junctions at room temperature, R. Chen and M. Matt and F. Pauly and P. Nielaba and J. C. Cuevas and D. Natelson, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 474204 (2014). (DOI: 10.1088/0953-8984/26/47/474204) abstract

Atomistic simulation of ion track formation in UO2, V. V. Pisarev and S. V. Starikov, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 475401 (2014). (DOI: 10.1088/0953-8984/26/47/475401) abstract

How Thick Is the Polymer Interphase in Nanocomposites? Probing It by Local Stress Anisotropy and Gas Solubility, Evangelos Voyiatzis and Mohammad Rahimi and Florian Mueller-Plathe and Michael C. Boehm, MACROMOLECULES, 47, 7878-7889 (2014). (DOI: 10.1021/ma500556q) abstract

Elastic and structural properties and buckling behavior of single- walled carbon nanotubes under chemical adsorption of atomic oxygen and hydroxyl, R. Ansari and S. Ajori and A. Ameri, CHEMICAL PHYSICS LETTERS, 616, 120-125 (2014). (DOI: 10.1016/j.cplett.2014.10.036) abstract

Universal interfacial thermal resistance at high frequencies, Ali Rajabpour and Sebastian Volz, PHYSICAL REVIEW B, 90, 195444 (2014). (DOI: 10.1103/PhysRevB.90.195444) abstract

Tunable thermal conductivity in silicon twinning superlattice nanowires, Shiyun Xiong and Yuriy A. Kosevich and K. Saeaeskilahti and Yuxiang Ni and Sebastian Volz, PHYSICAL REVIEW B, 90, 195439 (2014). (DOI: 10.1103/PhysRevB.90.195439) abstract

Direct simulations of homogeneous bubble nucleation: Agreement with classical nucleation theory and no local hot spots, Juerg Diemand and Raymond Angelil and Kyoko K. Tanaka and Hidekazu Tanaka, PHYSICAL REVIEW E, 90, 052407 (2014). (DOI: 10.1103/PhysRevE.90.052407) abstract

Aggregation of nanoparticles on one and two-component bilayer membranes, David L. Cheung, JOURNAL OF CHEMICAL PHYSICS, 141, 194908 (2014). (DOI: 10.1063/1.4901740) abstract

The role of particle shape in active depletion, J. Harder and S. A. Mallory and C. Tung and C. Valeriani and A. Cacciuto, JOURNAL OF CHEMICAL PHYSICS, 141, 194901 (2014). (DOI: 10.1063/1.4900720) abstract

Atomistic Description of the Solubilisation of Testosterone Propionate in a Sodium Dodecyl Sulfate Micelle, Daniel T. Allen and Yussif Saaka and M. Jayne Lawrence and Christian D. Lorenz, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 13192-13201 (2014). (DOI: 10.1021/jp508488c) abstract

Classical Mobility of Highly Mobile Crystal Defects, T. D. Swinburne and S. L. Dudarev and A. P. Sutton, PHYSICAL REVIEW LETTERS, 113, 215501 (2014). (DOI: 10.1103/PhysRevLett.113.215501) abstract

Molecular simulation of self-assembly structure and interfacial interaction for SDBS adsorption on graphene, Haoyue Sun and Xiaoning Yang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 462, 82-89 (2014). (DOI: 10.1016/j.colsurfa.2014.08.013) abstract

Nonlinear dynamic response of glass-forming liquids to random pinning, Walter Kob and Daniele Coslovich, PHYSICAL REVIEW E, 90, 052305 (2014). (DOI: 10.1103/PhysRevE.90.052305) abstract

Molecular dynamic simulation for nanometric cutting of single-crystal face-centered cubic metals, Yanhua Huang and Wenjun Zong, NANOSCALE RESEARCH LETTERS, 9, 622 (2014). (DOI: 10.1186/1556-276X-9-622) abstract

An important mechanism for thermal rectification in graded nanowires, Yue-Yang Liu and Wu-Xing Zhou and Li-Ming Tang and Ke-Qiu Chen, APPLIED PHYSICS LETTERS, 105, 203111 (2014). (DOI: 10.1063/1.4902427) abstract

Transformation of shear loop into prismatic loops during bypass of an array of impenetrable particles by edge dislocations, Sebastien Groh, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 618, 29-36 (2014). (DOI: 10.1016/j.msea.2014.08.079) abstract

Highly anisotropic slip-behavior of pyramidal I < c plus a > dislocations in hexagonal close-packed magnesium, Yizhe Tang and Jaafar A. El-Awady, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 618, 424-432 (2014). (DOI: 10.1016/j.msea.2014.09.032) abstract

Thermal transport properties of graphene nanomeshes, Lin Hu and Dimitrios Maroudas, JOURNAL OF APPLIED PHYSICS, 116, 184304 (2014). (DOI: 10.1063/1.4901335) abstract

Alternating brittle and ductile response of coherent twin boundaries in nanotwinned metals, Tanushree Sinha and Yashashree Kulkarni, JOURNAL OF APPLIED PHYSICS, 116, 183505 (2014). (DOI: 10.1063/1.4901472) abstract

Stiffness and strength of oxygen-functionalized graphene with vacancies, A. Zandiatashbar and E. Ban and R. C. Picu, JOURNAL OF APPLIED PHYSICS, 116, 184308 (2014). (DOI: 10.1063/1.4901580) abstract

Wetting transparency of graphene in water, Joshua Driskill and Davide Vanzo and Dusan Bratko and Alenka Luzar, JOURNAL OF CHEMICAL PHYSICS, 141, 18C517 (2014). (DOI: 10.1063/1.4895541) abstract

Homogeneous ice nucleation evaluated for several water models, J. R. Espinosa and E. Sanz and C. Valeriani and C. Vega, JOURNAL OF CHEMICAL PHYSICS, 141, 18C529 (2014). (DOI: 10.1063/1.4897524) abstract

Origins of the non-exponential reorientation dynamics of nanoconfined water, Aoife C. Fogarty and Elise Duboue-Dijon and Damien Laage and Ward H. Thompson, JOURNAL OF CHEMICAL PHYSICS, 141, 18C523 (2014). (DOI: 10.1063/1.4896983) abstract

Large permeabilities of hourglass nanopores: From hydrodynamics to single file transport, Simon Gravelle and Laurent Joly and Christophe Ybert and Lyderic Bocquet, JOURNAL OF CHEMICAL PHYSICS, 141, 18C526 (2014). (DOI: 10.1063/1.4897253) abstract

Theoretical determination of anisotropic thermal conductivity for initially defect-free and defective TATB single crystals, Matthew P. Kroonblawd and Thomas D. Sewell, JOURNAL OF CHEMICAL PHYSICS, 141, 184501 (2014). (DOI: 10.1063/1.4901206) abstract

Premelting, fluctuations, and coarse-graining of water-ice interfaces, David T. Limmer and David Chandler, JOURNAL OF CHEMICAL PHYSICS, 141, 18C505 (2014). (DOI: 10.1063/1.4895399) abstract

Vapor deposition of water on graphitic surfaces: Formation of amorphous ice, bilayer ice, ice I, and liquid water, Laura Lupi and Noah Kastelowitz and Valeria Molinero, JOURNAL OF CHEMICAL PHYSICS, 141, 18C508 (2014). (DOI: 10.1063/1.4895543) abstract

Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase, Mariana Rossi and Hanchao Liu and Francesco Paesani and Joel Bowman and Michele Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 141, 181101 (2014). (DOI: 10.1063/1.4901214) abstract

Damage in spherical cellular membrane generated by the shock waves: Coarse-grained molecular dynamics simulation of lipid vesicle, Yelena Sliozberg and Tanya Chantawansri, JOURNAL OF CHEMICAL PHYSICS, 141, 184904 (2014). (DOI: 10.1063/1.4901130) abstract

Evaluation of the constant potential method in simulating electric double-layer capacitors, Zhenxing Wang and Yang Yang and David L. Olmsted and Mark Asta and Brian B. Laird, JOURNAL OF CHEMICAL PHYSICS, 141, 184102 (2014). (DOI: 10.1063/1.4899176) abstract

Nanoscale phononic interconnects in THz frequencies, Aris P. Sgouros and Mahesh R. Neupane and M. M. Sigalas and N. Aravantinos-Zafiris and Roger K. Lake, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 23355-23364 (2014). (DOI: 10.1039/c4cp02328e) abstract

Structural relaxation in glassy polymers predicted by soft modes: a quantitative analysis, Anton Smessaert and Joerg Rottler, SOFT MATTER, 10, 8533-8541 (2014). (DOI: 10.1039/c4sm01438c) abstract

Shock Loading of Granular Ni/Al Composites. Part 1: Mechanics of Loading, Mathew J. Cherakara and Timothy C. Germann and Edward M. Kober and Alejandro Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 26377-26386 (2014). (DOI: 10.1021/jp507795w) abstract

Relative importance of grain boundaries and size effects in thermal conductivity of nanocrystalline materials, Huicong Dong and Bin Wen and Roderick Melnik, SCIENTIFIC REPORTS, 4, 7037 (2014). (DOI: 10.1038/srep07037) abstract

Preferential sites for InAsP/InP quantum wire nucleation using molecular dynamics, Bernardo Nunez-Moraleda and Joaquin Pizarro and Elisa Guerrero and Maria P. Guerrero-Lebrero and Andres Yanez and Sergio Ignacio Molina and Pedro Luis Galindo, EUROPEAN PHYSICAL JOURNAL B, 87, 263 (2014). (DOI: 10.1140/epjb/e2014-50052-2) abstract

Thermal conductance of the junction between single-walled carbon nanotubes, Lin Hu and Alan J. H. McGaughey, APPLIED PHYSICS LETTERS, 105, 193104 (2014). (DOI: 10.1063/1.4902074) abstract

Large-amplitude thermal oscillations in defected, tilted nanocolumns, Bradley C. Hubartt and Jacques G. Amar, APPLIED PHYSICS LETTERS, 105, 193107 (2014). (DOI: 10.1063/1.4901741) abstract

Reconstruction mechanisms of tantalum oxide coatings with low concentrations of silver for high temperature tribological applications, D. S. Stone and H. Gao and C. Chantharangsi and C. Paksunchai and M. Bischof and A. Martini and S. M. Aouadi, APPLIED PHYSICS LETTERS, 105, 191607 (2014). (DOI: 10.1063/1.4901817) abstract

Dislocation creation and void nucleation in FCC ductile metals under tensile loading: A general microscopic picture, Wei-Wei Pang and Ping Zhang and Guang-Cai Zhang and Ai-Guo Xu and Xian-Geng Zhao, SCIENTIFIC REPORTS, 4, 6981 (2014). (DOI: 10.1038/srep06981) abstract

Thermophysical and anion diffusion properties of (U-x,Th1-x)O-2, Michael W. D. Cooper and Samuel T. Murphy and Paul C. M. Fossati and Michael J. D. Rushton and Robin W. Grimes, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 470, 20140427 (2014). (DOI: 10.1098/rspa.2014.0427) abstract

Triplet correlation functions in liquid water, Debdas Dhabal and Murari Singh and Kjartan Thor Wikfeldt and Charusita Chakravarty, JOURNAL OF CHEMICAL PHYSICS, 141, 174504 (2014). (DOI: 10.1063/1.4898755) abstract

Recognizing molecular patterns by machine learning: An agnostic structural definition of the hydrogen bond, Piero Gasparotto and Michele Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 141, 174110 (2014). (DOI: 10.1063/1.4900655) abstract

A coarse-graining approach for molecular simulation that retains the dynamics of the all-atom reference system by implementing hydrodynamic interactions, Sergiy Markutsya and Monica H. Lamm, JOURNAL OF CHEMICAL PHYSICS, 141, 174107 (2014). (DOI: 10.1063/1.4898625) abstract

Thermal noise in confined fluids, T. Sanghi and N. R. Aluru, JOURNAL OF CHEMICAL PHYSICS, 141, 174707 (2014). (DOI: 10.1063/1.4900501) abstract

Molecular modeling of epoxide-amine systems: Topological cure conversion limit and its influence on material properties, Y. Chen and J. Y. H. Chia and Z. C. Su and T. E. Tay and V. B. C. Tan, POLYMER, 55, 6124-6131 (2014). (DOI: 10.1016/j.polymer.2014.09.037) abstract

Direct in situ observations of single Fe atom catalytic processes and anomalous diffusion at graphene edges, Jiong Zhao and Qingming Deng and Stanislav M. Avdoshenko and Lei Fu and Juergen Eckert and Mark H. Ruemmeli, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 111, 15641-15646 (2014). (DOI: 10.1073/pnas.1412962111) abstract

Effects of hydrogen and impurities on void nucleation in copper: simulation point of view, M. G. Ganchenkova and Y. N. Yagodzinskyy and V. A. Borodin and H. Hanninen, PHILOSOPHICAL MAGAZINE, 94, 3522-3548 (2014). (DOI: 10.1080/14786435.2014.962642) abstract

ATOMISTIC SIMULATION OF TORSIONAL VIBRATION AND PLASTIC DEFORMATION OF FIVE-FOLD TWINNED COPPER NANOWIRES, Y. G. Zheng and Y. T. Zhao and H. F. Ye and H. W. Zhang and Y. F. Fu, INTERNATIONAL JOURNAL OF COMPUTATIONAL METHODS, 11, 1344010 (2014). (DOI: 10.1142/S0219876213440106) abstract

Hydrodynamic shear thickening of particulate suspension under confinement, Xin Bian and Sergey Litvinov and Marco Ellero and Norman J. Wagner, JOURNAL OF NON-NEWTONIAN FLUID MECHANICS, 213, 39-49 (2014). (DOI: 10.1016/j.jnnfm.2014.09.003) abstract

Explaining why simple liquids are quasi-universal, Andreas K. Bacher and Thomas B. Schroder and Jeppe C. Dyre, NATURE COMMUNICATIONS, 5, 5424 (2014). (DOI: 10.1038/ncomms6424) abstract

Tailoring characteristic thermal stability of Ni-Au binary nanocrystals via structure and composition engineering: theoretical insights into structural evolution and atomic inter-diffusion, Bangquan Li and Guozhong Xing and Hailong Wang and Rongming Wang, AIP ADVANCES, 4, 117132 (2014). (DOI: 10.1063/1.4902341) abstract

ReaxFF Study of the Oxidation of Softwood Lignin in View of Carbon Fiber Production, Ariana Beste, ENERGY & FUELS, 28, 7007-7013 (2014). (DOI: 10.1021/ef501901p) abstract

Phase Behavior of a Single Structured Ionomer Chain in Solution, Dipak Aryal and Thusitha Etampawala and Dvora Perahia and Gary S. Grest, MACROMOLECULAR THEORY AND SIMULATIONS, 23, 543-549 (2014). (DOI: 10.1002/mats.201400046) abstract

Effect of fission Xe on diffusion of oxygen and uranium in UO2: a molecular dynamics study, B. L. Deng and X. F. Tian and J. Zhai and Y. F. Hu, INDIAN JOURNAL OF PHYSICS, 88, 1183-1189 (2014). (DOI: 10.1007/s12648-014-0573-8) abstract

Atomistic nano-scale 3D simulations about effects of Cr percentage on the molecular dynamics parameters of Fe-9-12% Cr alloys at fusion reactor temperature conditions, T. Korkut and S. Sen, KERNTECHNIK, 79, 425-429 (2014). (DOI: 10.3139/124.110429) abstract

Structural Changes During Lithiation and Delithiation of Si Anodes in Li-Ion Batteries: A Large Scale Molecular Dynamics Study, Heung-Soon Lee and Byeong-Joo Lee, METALS AND MATERIALS INTERNATIONAL, 20, 1003-1009 (2014). (DOI: 10.1007/s12540-014-6002-x) abstract

Liquid-like pseudoelasticity of sub-10-nm crystalline silver particles, Jun Sun and Longbing He and Yu-Chieh Lo and Tao Xu and Hengchang Bi and Litao Sun and Ze Zhang and Scott X. Mao and Ju Li, NATURE MATERIALS, 13, 1007-1012 (2014). (DOI: 10.1038/NMAT4105) abstract

Concentration Dependent Viscosity of Monoclonal Antibody Solutions: Explaining Experimental Behavior in Terms of Molecular Properties, Li Li and Sandeep Kumar and Patrick M. Buck and Christopher Burns and Janelle Lavoie and Satish K. Singh and Nicholas W. Warne and Pilarin Nichols and Nicholas Luksha and Davin Boardman, PHARMACEUTICAL RESEARCH, 31, 3161-3178 (2014). (DOI: 10.1007/s11095-014-1409-0) abstract

Impact of grain boundary character on grain rotation, Luis A. Barrales-Mora and Jann-Erik Brandenburg and Dmitri A. Molodov, ACTA MATERIALIA, 80, 141-148 (2014). (DOI: 10.1016/j.actamat.2014.07.049) abstract

Atomistic simulations of the interaction of alloying elements with grain boundaries in Mg, Liam Huber and Joerg Rottler and Matthias Militzer, ACTA MATERIALIA, 80, 194-204 (2014). (DOI: 10.1016/j.actamat.2014.07.047) abstract

Dislocation glide-controlled room-temperature plasticity in 6H-SiC single crystals, S. Kiani and K. W. K. Leung and V. Radmilovic and A. M. Minor and J. -M. Yang and D. H. Warner and S. Kodambaka, ACTA MATERIALIA, 80, 400-406 (2014). (DOI: 10.1016/j.actamat.2014.07.066) abstract

Phase stability and in situ growth stresses in Ti/Nb thin films, Li Wan and Xiao-xiang Yu and Gregory B. Thompson, ACTA MATERIALIA, 80, 490-497 (2014). (DOI: 10.1016/j.actamat.2014.07.046) abstract

Nanoparticles aggregation in nanofluid flow through nanochannels: Insights from molecular dynamic study, Habib Aminfar and Mohammad Ali Jafarizadeh and Nayyer Razmara, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 25, 1450066 (2014). (DOI: 10.1142/S012918114500661) abstract

Quantifying Uncertainty in Multiscale Heat Conduction Calculations, Prabhakar Marepalli and Jayathi Y. Murthy and Bo Qiu and Xiulin Ruan, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 136, 111301 (2014). (DOI: 10.1115/1.4027348) abstract

On the thickness-dependent diffusion coefficient of perfluoropolyether lubricants on a thin diamond-like film, S. K. Deb Nath, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 117, 857-870 (2014). (DOI: 10.1007/s00339-014-8445-9) abstract

A novel method for studying the buckling of nanotubes considering geometrical imperfections, N. M. Anoop Krishnan and Debraj Ghosh, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 117, 945-953 (2014). (DOI: 10.1007/s00339-014-8489-x) abstract

Molecular Dynamics Simulation of Mechanical Properties and Interaction Energy of Polythiophene/Polyethylene/Poly(p-phenylenevinylene) and CNTs Composites, Esmaeil Zaminpayma, POLYMER COMPOSITES, 35, 2261-2268 (2014). (DOI: 10.1002/pc.22891) abstract

A theoretical analysis of interface debonding for coated sphere with functionally graded interphase, Sudong Ben and Junhua Zhao and Timon Rabczuk, COMPOSITE STRUCTURES, 117, 288-297 (2014). (DOI: 10.1016/j.compstruct.2014.07.004) abstract

Molecular kinetic theory of boundary slip on textured surfaces by molecular dynamics simulations, Wang LiYa and Wang FengChao and Yang FuQian and Wu HengAn, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 57, 2152-2160 (2014). (DOI: 10.1007/s11433-014-5586-y) abstract

Orientation dependent thermal conductivity in graphyne nanoribbons, Chang-Ning Pan and Xue-Kun Chen and Li-Ming Tang and Ke-Qiu Chen, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 64, 129-133 (2014). (DOI: 10.1016/j.physe.2014.07.019) abstract

Isotope and strain effects on thermal conductivity of silicon thin film, Zhenyu Yang and Rui Feng and Fei Su and Dayong Hu and Xiaobing Ma, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 64, 204-210 (2014). (DOI: 10.1016/j.physe.2014.07.026) abstract

Interface thermal conductance and rectification in hybrid graphene/silicene monolayer, Bo Liu and Julia A. Baimova and Chilla D. Reddy and Sergey V. Dmitriev and Wing Keung Law and Xi Qiao Feng and Kun Zhou, CARBON, 79, 236-244 (2014). (DOI: 10.1016/j.carbon.2014.07.064) abstract

Buckling of ZnS-filled single-walled carbon nanotubes - The influence of aspect ratio, Andre O. Monteiro and Pedro M. F. J. Costa and Paulo B. Cachim and David Holec, CARBON, 79, 529-537 (2014). (DOI: 10.1016/j.carbon.2014.08.011) abstract

Combined CI-MD approach in formulation of engineering moduli of single layer graphene sheet, A. Garg and V. Vijayaraghavan and C. H. Wong and K. Tai and K. Sumithra and L. Gao and Pravin M. Singru, SIMULATION MODELLING PRACTICE AND THEORY, 48, 93-111 (2014). (DOI: 10.1016/j.simpat.2014.07.008) abstract

Relationship between thermal conductivity and framework architecture in MOF-5, Luping Han and Makenzie Budge and P. Alex Greaney, COMPUTATIONAL MATERIALS SCIENCE, 94, 292-297 (2014). (DOI: 10.1016/j.commatsci.2014.06.008) abstract

Accelerating dissipative particle dynamics simulations on GPUs: Algorithms, numerics and applications, Yu-Hang Tang and George Em Karniadakis, COMPUTER PHYSICS COMMUNICATIONS, 185, 2809-2822 (2014). (DOI: 10.1016/j.cpc.2014.06.015) abstract

Bayesian uncertainty quantification in the evaluation of alloy properties with the cluster expansion method, Jesper Kristensen and Nicholas J. Zabaras, COMPUTER PHYSICS COMMUNICATIONS, 185, 2885-2892 (2014). (DOI: 10.1016/j.cpc.2014.07.013) abstract

Molecular dynamics simulation of fatigue crack propagation in bcc iron under cyclic loading, Lei Ma and Shifang Xiao and Huiqiu Deng and Wangyu Hu, INTERNATIONAL JOURNAL OF FATIGUE, 68, 253-259 (2014). (DOI: 10.1016/j.ijfatigue.2014.04.010) abstract

Predicting fatigue resistance of nano-twinned materials: Part I - Role of cyclic slip irreversibility and Peierls stress, Piyas B. Chowdhury and Huseyin Sehitoglu and Richard G. Rateick, INTERNATIONAL JOURNAL OF FATIGUE, 68, 277-291 (2014). (DOI: 10.1016/j.ijfatigue.2014.05.014) abstract

Anomalous surface states modify the size-dependent mechanical properties and fracture of silica nanowires, Chun Tang and Lilian P. Davila, NANOTECHNOLOGY, 25, 435702 (2014). (DOI: 10.1088/0957-4484/25/43/435702) abstract

Evolution of plasticity in nanometric cutting of Fe single crystals, Yu Gao and Herbert M. Urbassek, APPLIED SURFACE SCIENCE, 317, 6-10 (2014). (DOI: 10.1016/j.apsusc.2014.08.020) abstract

Super Energy Absorption System Based on Nanofluidic Glycerol Solution, Hailong Liu and Guoxin Cao, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 25223-25233 (2014). (DOI: 10.1021/jp507411w) abstract

Role of anharmonic phonon scattering in the spectrally decomposed thermal conductance at planar interfaces, K. Saaskilahti and J. Oksanen and J. Tulkki and S. Volz, PHYSICAL REVIEW B, 90, 134312 (2014). (DOI: 10.1103/PhysRevB.90.134312) abstract

Coarse-grained modeling of DNA curvature, Gordon S. Freeman and Daniel M. Hinckley and Joshua P. Lequieu and Jonathan K. Whitmer and Juan J. de Pablo, JOURNAL OF CHEMICAL PHYSICS, 141, 165103 (2014). (DOI: 10.1063/1.4897649) abstract

Graphene and nano-diamond synthesis in expansions of molten liquid carbon, Nazar Ileri and Nir Goldman, JOURNAL OF CHEMICAL PHYSICS, 141, 164709 (2014). (DOI: 10.1063/1.4899071) abstract

Modeling of the self trapping of helium and the trap mutation in tungsten using DFT and empirical potentials based on DFT, J. Boisse and A. De Backer and C. Domain and C. S. Becquart, JOURNAL OF MATERIALS RESEARCH, 29, 2374-2386 (2014). (DOI: 10.1557/jmr.2014.258) abstract

Icosahedral superclusters in Cu64Zr36 metallic glass, J. Zemp and M. Celino and B. Schoenfeld and J. F. Loeffler, PHYSICAL REVIEW B, 90, 144108 (2014). (DOI: 10.1103/PhysRevB.90.144108) abstract

Thermo-molecular orientation effects in fluids of dipolar dumbbells, Christopher D. Daub and Per-Olof Astrand and Fernando Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 22097-22106 (2014). (DOI: 10.1039/c4cp03511a) abstract

Diffusion of tungsten in chromium: Experiments and atomistic modeling, Mansoo Park and Kathleen C. Alexander and Christopher A. Schuh, JOURNAL OF ALLOYS AND COMPOUNDS, 611, 433-439 (2014). (DOI: 10.1016/j.jallcom.2014.05.085) abstract

The role of roughness-induced damping in the oscillatory motion of bilayer graphene, Zhijiang Ye and Alberto Otero-de-la-Roza and Erin R. Johnson and Ashlie Martini, NANOTECHNOLOGY, 25, 425703 (2014). (DOI: 10.1088/0957-4484/25/42/425703) abstract

Grain Boundary Energy and Grain Size Dependences of Thermal Conductivity of Polycrystalline Graphene, H. K. Liu and Y. Lin and S. N. Luo, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 24797-24802 (2014). (DOI: 10.1021/jp508035b) abstract

Atomic scale investigation of grain boundary structure role on intergranular deformation in aluminium, I. Adlakha and M. A. Bhatia and M. A. Tschopp and K. N. Solanki, PHILOSOPHICAL MAGAZINE, 94, 3445-3466 (2014). (DOI: 10.1080/14786435.2014.961585) abstract

Interfacial Thermal Conductance of a Silicene/Graphene Bilayer Heterostructure and the Effect of Hydrogenation, Bo Liu and Julia A. Baimova and Chilla D. Reddy and Adrian Wing-Keung Law and Sergey V. Dmitriev and Hong Wu and Kun Zhou, ACS APPLIED MATERIALS & INTERFACES, 6, 18180-18188 (2014). (DOI: 10.1021/am505173s) abstract

Temperature and strain-rate dependent fracture strength of graphynes, Ying-Yan Zhang and Qing-Xiang Pei and Yiu-Wing Mai and Yuan-Tong Gu, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 425301 (2014). (DOI: 10.1088/0022-3727/47/42/425301) abstract

Mode dependent lattice thermal conductivity of single layer graphene, Zhiyong Wei and Juekuan Yang and Kedong Bi and Yunfei Chen, JOURNAL OF APPLIED PHYSICS, 116, 153503 (2014). (DOI: 10.1063/1.4898338) abstract

Influence of various nanoparticle shapes on the interfacial chain mobility: a molecular dynamics simulation, Yangyang Gao and Jun Liu and Jianxiang Shen and Youping Wu and Liqun Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 21372-21382 (2014). (DOI: 10.1039/c4cp03019b) abstract

Carbon nanotube-fullerene hybrid nanostructures by C-60 bombardment: formation and mechanical behavior, Xueming Yang and Longjie Wang and Yanhui Huang and Zhonghe Han and Albert C. To, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 21615-21619 (2014). (DOI: 10.1039/c4cp02620a) abstract

Development of a ReaxFF Reactive Force Field for Tetrabutylphosphonium Glycinate/CO2 Mixtures, Bo Zhang and Adri C. T. van Duin and J. Karl Johnson, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 12008-12016 (2014). (DOI: 10.1021/jp5054277) abstract

Transport of Vanadium and Oxovanadium Ions Across Zeolite Membranes: A Molecular Dynamics Study, Kevin R. Hinkle and Cynthia J. Jameson and Sohail Murad, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 23803-23810 (2014). (DOI: 10.1021/jp507155s) abstract

Electrostatic field-exposed water in nanotube at constant axial pressure, Yuchi He and Gang Sun and Kenichiro Koga and Limei Xu, SCIENTIFIC REPORTS, 4, 6596 (2014). (DOI: 10.1038/srep06596) abstract

Achieving ultra-hard surface of mechanically polished diamond crystal by thermo-chemical refinement, Wenjun Zong and Junjie Zhang and Yue Liu and Tao Sun, APPLIED SURFACE SCIENCE, 316, 617-624 (2014). (DOI: 10.1016/j.apsusc.2014.08.057) abstract

Atomic core structure and mobility of 100(010) and 010(100) dislocations in MgSiO3 perovskite, P. Hirel and A. Kraych and P. Carrez and P. Cordier, ACTA MATERIALIA, 79, 117-125 (2014). (DOI: 10.1016/j.actamat.2014.07.001) abstract

Diffusion mechanisms in lithium disilicate melt by molecular dynamics simulation, Luis G. V. Goncalves and Jose P. Rino, JOURNAL OF NON- CRYSTALLINE SOLIDS, 402, 91-95 (2014). (DOI: 10.1016/j.jnoncrysol.2014.05.018) abstract

Molecular dynamics investigation of structure and high-temperature mechanical properties of SiBCO ceramics, Ningbo Liao and Wei Xue and Hongming Zhou and Miao Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 610, 45-49 (2014). (DOI: 10.1016/j.jallcom.2014.04.189) abstract

Crystal orientation effects on helium ion depth distributions and adatom formation processes in plasma-facing tungsten, Karl D. Hammond and Brian D. Wirth, JOURNAL OF APPLIED PHYSICS, 116, 143301 (2014). (DOI: 10.1063/1.4897419) abstract

C-60-dyad aggregates: Self-organized structures in aqueous solutions, O. A. Guskova and S. R. Varanasi and J. -U. Sommer, JOURNAL OF CHEMICAL PHYSICS, 141, 144303 (2014). (DOI: 10.1063/1.4896559) abstract

Graphene: A partially ordered non-periodic solid, Dongshan Wei and Feng Wang, JOURNAL OF CHEMICAL PHYSICS, 141, 144701 (2014). (DOI: 10.1063/1.4897255) abstract

Rouse Mode Analysis of Chain Relaxation in Homopolymer Melts, Jagannathan T. Kalathi and Sanat K. Kumar and Michael Rubinstein and Gary S. Grest, MACROMOLECULES, 47, 6925-6931 (2014). (DOI: 10.1021/ma500900b) abstract

Self-Consistent-Field Study of Adsorption and Desorption Kinetics of Polyethylene Melts on Graphite and Comparison with Atomistic Simulations, Doros N. Theodorou and Georgios G. Vogiatzis and Georgios Kritikos, MACROMOLECULES, 47, 6964-6981 (2014). (DOI: 10.1021/ma501454t) abstract

Quantifying lubricant droplet spreading on a flat substrate using molecular dynamics, Brooklyn Noble and Andrey Ovcharenko and Bart Raeymaekers, APPLIED PHYSICS LETTERS, 105, 151601 (2014). (DOI: 10.1063/1.4898140) abstract

Thermal conductivity of configurable two-dimensional carbon nanotube architecture and strain modulation, H. F. Zhan and G. Zhang and J. M. Bell and Y. T. Gu, APPLIED PHYSICS LETTERS, 105, 153105 (2014). (DOI: 10.1063/1.4898578) abstract

Ejecta production from shocked Pb surface via molecular dynamics, Guowu Ren and Yongtao Chen and Tiegang Tang and Qingzhong Li, JOURNAL OF APPLIED PHYSICS, 116, 133507 (2014). (DOI: 10.1063/1.4896902) abstract

Interfacial thermal resistance and thermal rectification between suspended and encased single layer graphene, Wen Xu and Gang Zhang and Baowen Li, JOURNAL OF APPLIED PHYSICS, 116, 134303 (2014). (DOI: 10.1063/1.4896733) abstract

Transport properties of carbon dioxide and methane from molecular dynamics simulations, C. G. Aimoli and E. J. Maginn and C. R. A. Abreu, JOURNAL OF CHEMICAL PHYSICS, 141, 134101 (2014). (DOI: 10.1063/1.4896538) abstract

Discotic columnar liquid crystal studied in the bulk and nanoconfined states by molecular dynamics simulation, Remi Busselez and Carole V. Cerclier and Makha Ndao and Aziz Ghoufi and Ronan Lefort and Denis Morineau, JOURNAL OF CHEMICAL PHYSICS, 141, 134902 (2014). (DOI: 10.1063/1.4896052) abstract

Folding mechanism of a polymer chain with short-range attractions, Christian Leitold and Christoph Dellago, JOURNAL OF CHEMICAL PHYSICS, 141, 134901 (2014). (DOI: 10.1063/1.4896560) abstract

Correlation of Local Order with Particle Mobility in Supercooled Liquids Is Highly System Dependent, Glen M. Hocky and Daniele Coslovich and Atsushi Ikeda and David R. Reichman, PHYSICAL REVIEW LETTERS, 113, 157801 (2014). (DOI: 10.1103/PhysRevLett.113.157801) abstract

Effects of grain size and shape on mechanical properties of nanocrystalline copper investigated by molecular dynamics, Kai Zhou and Bin Liu and Yijun Yao and Kun Zhong, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 615, 92-97 (2014). (DOI: 10.1016/j.msea.2014.07.066) abstract

Atomistic simulations of pristine and defective hexagonal BN and SiC sheets under uniaxial tension, Minh-Quy Le and Danh-Truong Nguyen, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 615, 481-488 (2014). (DOI: 10.1016/j.msea.2014.07.109) abstract

Shock wave confinement-induced plume temperature increase in laser- induced breakdown spectroscopy, Chong Li and Jianmei Wang and Xinwei Wang, PHYSICS LETTERS A, 378, 3319-3325 (2014). (DOI: 10.1016/j.physleta.2014.06.049) abstract

Boundary-controlled barostats for slab geometries in molecular dynamics simulations, C. Gattinoni and Sz. Mackowiak and D. M. Heyes and A. C. Branka and D. Dini, PHYSICAL REVIEW E, 90, 043302 (2014). (DOI: 10.1103/PhysRevE.90.043302) abstract

Influence of Static Atomic Displacements on Composition Quantification of AlGaN/GaN Heterostructures from HAADF-STEM Images, Marco Schowalter and Ingo Stoffers and Florian F. Krause and Thorsten Mehrtens and Knut Mueller and Malte Fandrich and Timo Aschenbrenner and Detlef Hommel and Andreas Rosenauer, MICROSCOPY AND MICROANALYSIS, 20, 1463-1470 (2014). (DOI: 10.1017/S1431927614012732) abstract

Micelle fragmentation and wetting in confined flow, Mona Habibi and Colin Denniston and Mikko Karttunen, EPL, 108, 28005 (2014). (DOI: 10.1209/0295-5075/108/28005) abstract

Thermal expansion, diffusion and melting of Li2O using a compact forcefield derived from ab initio molecular dynamics, Ryoji Asahi and Clive M. Freeman and Paul Saxe and Erich Wimmer, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 075009 (2014). (DOI: 10.1088/0965-0393/22/7/075009) abstract

Testing the fourth moment approximation of vibrational mode lifetimes in fcc Lennard-Jonesium, Yang Gao and Murray S. Daw, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 075011 (2014). (DOI: 10.1088/0965-0393/22/7/075011) abstract

Twin nucleation in Fe-based bcc alloys-modeling and experiments, A. Ojha and H. Sehitoglu and L. Patriarca and H. J. Maier, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 075010 (2014). (DOI: 10.1088/0965-0393/22/7/075010) abstract

Effects of interface cohesion on mechanical properties of interpenetrating phase nanocomposites, Xiao-Yu Sun and Guang-Kui Xu and Jun-Hui Zhang and Yuan-Jie Xu, MICRO & NANO LETTERS, 9, 697-701 (2014). (DOI: 10.1049/mnl.2014.0304) abstract

Size effects in mechanical properties of boron nitride nanoribbons, Minh-Quy Le, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 28, 4173-4178 (2014). (DOI: 10.1007/s12206-014-0930-8) abstract

AWE-WQ: Fast-Forwarding Molecular Dynamics Using the Accelerated Weighted Ensemble, Badi' Abdul-Wahid and Haoyun Feng and Dinesh Rajan and Ronan Costaouec and Eric Darve and Douglas Thain and Jesus A. Izaguirre, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 54, 3033-3043 (2014). (DOI: 10.1021/ci500321g) abstract

Simulation of the low-temperature stage of annealing of radiation defects in BCC iron using the molecular dynamics method, M. Yu. Romashka and A. V. Yanilkin, PHYSICS OF METALS AND METALLOGRAPHY, 115, 965-972 (2014). (DOI: 10.1134/S0031918X14100135) abstract

Morphologies of Bottle-Brush Block Copolymers, Alexandros Chremos and Panagiotis E. Theodorakis, ACS MACRO LETTERS, 3, 1096-1100 (2014). (DOI: 10.1021/mz500580f) abstract

Hybrid coarse-grained/atomistic model of "chitosan plus carbon nanostructures" composites, Elena L. Kossovich and Irina V. Kirillova and Leonid Yu. Kossovich and Roman A. Safonov and Dmitriy V. Ukrainskiy and Svetlana A. Apshtein, JOURNAL OF MOLECULAR MODELING, 20, 2452 (2014). (DOI: 10.1007/s00894-014-2452-9) abstract

Mechanical properties of bulk carbon nanomaterials, Yu. A. Baimova and R. T. Murzaev and S. V. Dmitriev, PHYSICS OF THE SOLID STATE, 56, 2010-2016 (2014). (DOI: 10.1134/S1063783414100035) abstract

Edge-modified zigzag-shaped graphene nanoribbons: Structure and electronic properties, V. A. Saroka and K. G. Batrakov and L. A. Chernozatonskii, PHYSICS OF THE SOLID STATE, 56, 2135-2145 (2014). (DOI: 10.1134/S106378341410028X) abstract

Direct Mixing of Atomistic Solutes and Coarse-Grained Water, Mario Orsi and Wei Ding and Michail Palaiokostas, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 4684-4693 (2014). (DOI: 10.1021/ct500065k) abstract

Structural analysis of lignin-derived carbon composite anodes, Nicholas W. McNutt and Orlando Rios and Mikhail Feygenson and Thomas E. Proffen and David J. Keffer, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 47, 1577-1584 (2014). (DOI: 10.1107/S1600576714014666) abstract

Laser-deposited Cu/alpha-Al2O3 nanocomposite: experiment and modeling, K. Nalepka and J. Hoffman and S. Kret and P. Nalepka and Z. Szymanski, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 117, 169-173 (2014). (DOI: 10.1007/s00339-014-8317-3) abstract

DEM analysis of the influence of the intermediate stress ratio on the critical-state behaviour of granular materials, X. Huang and K. J. Hanley and C. O'Sullivan and C. Y. Kwok and M. A. Wadee, GRANULAR MATTER, 16, 641-655 (2014). (DOI: 10.1007/s10035-014-0520-6) abstract

Shear-induced volumetric strain in CuZr metallic glass, Jian Luo and Yunfeng Shi and Catalin R. Picu, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 83, 99-106 (2014). (DOI: 10.1016/j.ijengsci.2014.04.009) abstract

Atomistic simulation and virtual diffraction characterization of stable and metastable alumina surfaces, Shawn P. Coleman and Douglas E. Spearot, ACTA MATERIALIA, 78, 354-368 (2014). (DOI: 10.1016/j.actamat.2014.06.061) abstract

Rheological model for micelles in solution from molecular dynamics, E. O. Castrejon-Gonzalez and V. E. Marquez Banos and J. F. Javier Alvarado and V. Rico-Ramirez and J. Castillo-Tejas and H. Jimenez-Islas, JOURNAL OF MOLECULAR LIQUIDS, 198, 84-93 (2014). (DOI: 10.1016/j.molliq.2014.07.016) abstract

Patterned arrangement regulated mechanical properties of hydrogenated graphene, Yinfeng Li and Dibakar Datta and Shihong Li and Zhonghua Li and Vivek B. Shenoy, COMPUTATIONAL MATERIALS SCIENCE, 93, 68-73 (2014). (DOI: 10.1016/j.commatsci.2014.06.032) abstract

Direct quantification of solute effects on grain boundary motion by atomistic simulations, Hao Sun and Chuang Deng, COMPUTATIONAL MATERIALS SCIENCE, 93, 137-143 (2014). (DOI: 10.1016/j.commatsci.2014.06.040) abstract

A multiscale method for the analysis of defect behavior in Mo during electron irradiation, J. Rest and Z. Insepov and B. Ye and D. Yun, COMPUTATIONAL MATERIALS SCIENCE, 93, 169-177 (2014). (DOI: 10.1016/j.commatsci.2014.06.044) abstract

Damage nucleation from repeated dislocation absorption at a grain boundary, Zhiliang Pan and Timothy J. Rupert, COMPUTATIONAL MATERIALS SCIENCE, 93, 206-209 (2014). (DOI: 10.1016/j.commatsci.2014.07.008) abstract

A discrete element method study on the evolution of thermomechanics of a pebble bed experiencing pebble failure, Jon T. Van Lew and Alice Ying and Mohamed Abdou, FUSION ENGINEERING AND DESIGN, 89, 1151-1157 (2014). (DOI: 10.1016/j.fusengdes.2014.04.066) abstract

Computer simulation of the role of protein corona in cellular delivery of nanoparticles, Hong-ming Ding and Yu-qiang Ma, BIOMATERIALS, 35, 8703-8710 (2014). (DOI: 10.1016/j.biomaterials.2014.06.033) abstract

Thermal transport in monolayer graphene oxide: Atomistic insights into phonon engineering through surface chemistry, Shangchao Lin and Markus J. Buehler, CARBON, 77, 351-359 (2014). (DOI: 10.1016/j.carbon.2014.05.038) abstract

Structure-mediated thermal transport of monolayer graphene allotropes nanoribbons, Haifei Zhan and Yingyan Zhang and John M. Bell and Yiu- Wing Mai and Yuantong Gu, CARBON, 77, 416-423 (2014). (DOI: 10.1016/j.carbon.2014.05.045) abstract

Slow diffusion of methane in ultra-micropores of silicon carbide- derived carbon, Au Shahtalebi and Amir H. Farmahini and Pradeep Shukla and Suresh K. Bhatia, CARBON, 77, 560-576 (2014). (DOI: 10.1016/j.carbon.2014.05.061) abstract

Site-dependent hydrogenation on graphdiyne, P. A. S. Autreto and J. M. de Sousa and D. S. Galvao, CARBON, 77, 829-834 (2014). (DOI: 10.1016/j.carbon.2014.05.088) abstract

Rotation misorientated graphene moire superlattices on Cu (111): Classical molecular dynamics simulations and scanning tunneling microscopy studies, P. Suele and M. Szendro and C. Hwang and L. Tapaszto, CARBON, 77, 1082-1089 (2014). (DOI: 10.1016/j.carbon.2014.06.024) abstract

An ideal polymeric C-60 coating on a Si electrode for durable Li-ion batteries, Minwoong Joe and Young-Kyu Han and Kwang-Ryeol Lee and Hiroshi Mizuseki and Seungchul Kim, CARBON, 77, 1140-1147 (2014). (DOI: 10.1016/j.carbon.2014.06.049) abstract

Parallel Computing in Multibody System Dynamics: Why, When, and How, Dan Negrut and Radu Serban and Hammad Mazhar and Toby Heyn, JOURNAL OF COMPUTATIONAL AND NONLINEAR DYNAMICS, 9, 041007 (2014). (DOI: 10.1115/1.4027313) abstract

On the Modeling of the Diffraction Pattern from Metal Nanocrystals, Luca Gelisio and Paolo Scardi, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 45A, 4786-4795 (2014). (DOI: 10.1007/s11661-014-2407-x) abstract

Molecular simulation and modelisation of methane/ethane mixtures adsorption onto a microporous molecular model of kerogen under typical reservoir conditions, Julien Collell and Guillaume Galliero and Francois Gouth and Francois Montel and Magali Pujol and Philippe Ungerer and Marianna Yiannourakou, MICROPOROUS AND MESOPOROUS MATERIALS, 197, 194-203 (2014). (DOI: 10.1016/j.micromeso.2014.06.016) abstract

Fast and efficient optimization of Molecular Dynamics force fields for microporous materials: Bonded interactions via force matching, Andrea Gabrieli and Marco Sant and Pierfranco Demontis and Giuseppe B. Suffritti, MICROPOROUS AND MESOPOROUS MATERIALS, 197, 339-347 (2014). (DOI: 10.1016/j.micromeso.2014.06.023) abstract

An analysis method for atomistic abrasion simulations featuring rough surfaces and multiple abrasive particles, S. J. Eder and D. Bianchi and U. Cihak-Bayr and A. Vernes and G. Betz, COMPUTER PHYSICS COMMUNICATIONS, 185, 2456-2466 (2014). (DOI: 10.1016/j.cpc.2014.05.018) abstract

NanoCap: A framework for generating capped carbon nanotubes and fullerenes, M. Robinson and N. A. Marks, COMPUTER PHYSICS COMMUNICATIONS, 185, 2519-2526 (2014). (DOI: 10.1016/j.cpc.2014.05.029) abstract

Molecular dynamics simulation on the friction properties of nanofluids confined by idealized surfaces, Chengzhi Hu and Minli Bai and Jizu Lv and Peng Wang and Xiaojie Li, TRIBOLOGY INTERNATIONAL, 78, 152-159 (2014). (DOI: 10.1016/j.triboint.2014.05.018) abstract

First-principles prediction of the glass-forming ability in Zr-Ni binary metallic glasses, C. Y. Yu and X. J. Liu and C. T. Liu, INTERMETALLICS, 53, 177-182 (2014). (DOI: 10.1016/j.intermet.2014.04.020) abstract

An atomistic study of growth mode and microstructure evolution of amorphous carbon films by different incident carbon atoms, Chen Xue and Jianqiu Zhou, APPLIED SURFACE SCIENCE, 314, 973-982 (2014). (DOI: 10.1016/j.apsusc.2014.06.133) abstract

Looking for Some Free Energy? Call JEFREE (...), Mirco Zerbetto and Andrea Piserchia and Diego Frezzato, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 1865-1881 (2014). (DOI: 10.1002/jcc.23701) abstract

Phonon coherence in isotopic silicon superlattices, R. Frieling and M. Radek and S. Eon and H. Bracht and D. E. Wolf, APPLIED PHYSICS LETTERS, 105, 132104 (2014). (DOI: 10.1063/1.4897002) abstract

Complete characterization by Raman spectroscopy of the structural properties of thin hydrogenated diamond-like carbon films exposed to rapid thermal annealing, Franck Rose and Na Wang and Robert Smith and Qi-Fan Xiao and Hiroshi Inaba and Toru Matsumura and Yoko Saito and Hiroyuki Matsumoto and Qing Dai and Bruno Marchon and Filippo Mangolini and Robert W. Carpick, JOURNAL OF APPLIED PHYSICS, 116, 123516 (2014). (DOI: 10.1063/1.4896838) abstract

Effect of bending flexibility on the phase behavior and dynamics of rods, Saber Naderi and Paul van der Schoot, JOURNAL OF CHEMICAL PHYSICS, 141, 124901 (2014). (DOI: 10.1063/1.4895730) abstract

Communication: Molecular-level insights into asymmetric triblock copolymers: Network and phase development, Syamal S. Tallury and Kenneth P. Mineart and Sebastian Woloszczuk and David N. Williams and Russell B. Thompson and Melissa A. Pasquinelli and Michal Banaszak and Richard J. Spontak, JOURNAL OF CHEMICAL PHYSICS, 141, 121103 (2014). (DOI: 10.1063/1.4896612) abstract

Structural and mechanical properties of advanced polymer gels with rigid side-chains using coarse-grained molecular dynamics, Yelena R. Sliozberg and Tanya L. Chantawansri and Joseph L. Lenhart and Jan W. Andzelm, POLYMER, 55, 5266-5275 (2014). (DOI: 10.1016/j.polymer.2014.08.063) abstract

Curvature-induced activation of a passive tracer in an active bath, S. A. Mallory and C. Valeriani and A. Cacciuto, PHYSICAL REVIEW E, 90, 032309 (2014). (DOI: 10.1103/PhysRevE.90.032309) abstract

Ensemble theory for slightly deformable granular matter, Ignacio G. Tejada, EUROPEAN PHYSICAL JOURNAL E, 37, 81 (2014). (DOI: 10.1140/epje/i2014-14081-6) abstract

Effects of Temperature on the Properties of Glycerol: A Computer Simulation Study of Five Different Force Fields, David A. Jahn and Frederick O. Akinkunmi and Nicolas Giovambattista, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 11284-11294 (2014). (DOI: 10.1021/jp5059098) abstract

Parametric study of particle sedimentation by dissipative particle dynamics simulation, Lingqi Yang and Huiming Yin, PHYSICAL REVIEW E, 90, 033311 (2014). (DOI: 10.1103/PhysRevE.90.033311) abstract

Effects of Functional Groups and Ionization on the Structure of Alkanethiol-Coated Gold Nanoparticles, Dan S. Bolintineanu and J. Matthew D. Lane and Gary S. Grest, LANGMUIR, 30, 11075-11085 (2014). (DOI: 10.1021/la502795z) abstract

Entanglement Reduction and Anisotropic Chain and Primitive Path Conformations in Polymer Melts under Thin Film and Cylindrical Confinement, Daniel M. Sussman and Wei-Shao Tung and Karen I. Winey and Kenneth S. Schweizer and Robert A. Riggleman, MACROMOLECULES, 47, 6462-6472 (2014). (DOI: 10.1021/ma501193f) abstract

Surface Ripples of Polymeric Nanofibers under Tension: The Crucial Role of Poisson's Ratio, Shan Tang and Ying Li and Wing Kam Liu and Xiao Xu Huang, MACROMOLECULES, 47, 6503-6514 (2014). (DOI: 10.1021/ma5012599) abstract

Elastocapillarity: Adhesion and Wetting in Soft Polymeric Systems, Zhen Cao and Mark J. Stevens and Andrey V. Dobrynin, MACROMOLECULES, 47, 6515-6521 (2014). (DOI: 10.1021/ma5013978) abstract

GOLLUM: a next-generation simulation tool for electron, thermal and spin transport, J. Ferrer and C. J. Lambert and V. M. Garcia-Suarez and D. Zs Manrique and D. Visontai and L. Oroszlany and R. Rodriguez- Ferradas and I. Grace and S. W. D. Bailey and K. Gillemot and Hatef Sadeghi and L. A. Algharagholy, NEW JOURNAL OF PHYSICS, 16, 093029 (2014). (DOI: 10.1088/1367-2630/16/9/093029) abstract

Interplay of plasticity and phase transformation in shock wave propagation in nanocrystalline iron, Nina Gunkelmann and Diego R. Tramontina and Eduardo M. Bringa and Herbert M. Urbassek, NEW JOURNAL OF PHYSICS, 16, 093032 (2014). (DOI: 10.1088/1367-2630/16/9/093032) abstract

Moire Patterns as a Probe of Interplanar Interactions for Graphene on h-BN, M. M. van Wijk and A. Schuring and M. I. Katsnelson and A. Fasolino, PHYSICAL REVIEW LETTERS, 113, 135504 (2014). (DOI: 10.1103/PhysRevLett.113.135504) abstract

Microscopic mechanism for the effect of adding salt on electrospinning by molecular dynamics simulations, Bing-Bing Wang and Xiao-Dong Wang and Tian-Hu Wang, APPLIED PHYSICS LETTERS, 105, 121906 (2014). (DOI: 10.1063/1.4896690) abstract

Metastable Lennard-Jones fluids. III. Bulk viscosity, Vladimir G. Baidakov and Sergey P. Protsenko, JOURNAL OF CHEMICAL PHYSICS, 141, 114503 (2014). (DOI: 10.1063/1.4895624) abstract

Molecular dynamics study of xenon on an amorphous Al2O3 surface, L. Blackberg and E. Metsanurk and A. Tamm and A. Aabloo and M. Klintenberg, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT, 759, 10-15 (2014). (DOI: 10.1016/j.nima.2014.03.044) abstract

Molecular Dynamics Investigation of the Compression and Stretching of Polymer Nano-composite Systems, Ning-ning Li and Lei Wang and Yuan Liu and Hao-jun Liang, ACTA POLYMERICA SINICA, 1292-1300 (2014). abstract

Tensile strength of carbyne chains in varied chemical environments and structural lengths, Reza Mirzaeifar and Zhao Qin and Markus J. Buehler, NANOTECHNOLOGY, 25, 371001 (2014). (DOI: 10.1088/0957-4484/25/37/371001) abstract

Thermal Transport Along the Dislocation Line in Silicon Carbide, Yuxiang Ni and Shiyun Xiong and Sebastian Volz and Traian Dumitrica, PHYSICAL REVIEW LETTERS, 113, 124301 (2014). (DOI: 10.1103/PhysRevLett.113.124301) abstract

The effect of polymer chain length on the mechanical properties of triblock copolymer gels, Tanya L. Chantawansri and Timothy W. Sirk and Randy Mrozek and Joseph L. Lenhart and Martin Kroeger and Yelena R. Sliozberg, CHEMICAL PHYSICS LETTERS, 612, 157-161 (2014). (DOI: 10.1016/j.cplett.2014.08.013) abstract

Dynamic Performance of Duo layers at the Air/Water Interface. 2. Mechanistic Insights from All-Atom Simulations, Andrew J. Christofferson and George Yiapanis and Andy H. M. Leung and Emma L. Prime and Diana N. H. Tran and Greg G. Qiao and David H. Solomon and Irene Yarovsky, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 10927-10933 (2014). (DOI: 10.1021/jp506098d) abstract

Methane Aqueous Fluids in Montmorillonite Clay Interlayer under Near- Surface Geological Conditions: A Grand Canonical Monte Carlo and Molecular Dynamics Simulation Study, Qi Rao and Yongsheng Leng, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 10956-10965 (2014). (DOI: 10.1021/jp507884w) abstract

Parallel Optimization of a Reactive Force Field for Polycondensation of Alkoxysilanes, Joshua D. Deetz and Roland Faller, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 10966-10978 (2014). (DOI: 10.1021/jp504138r) abstract

Understanding Lattice Strain-Controlled Charge Transport in Organic Semiconductors: A Computational Study, Xiaoyan Zheng and Hua Geng and Yuanping Yi and Qikai Li and Yuqian Jiang and Dong Wang and Zhigang Shuai, ADVANCED FUNCTIONAL MATERIALS, 24, 5531-5540 (2014). (DOI: 10.1002/adfm.201400261) abstract

Molecular Bridge Enables Anomalous Enhancement in Thermal Transport across Hard-Soft Material Interfaces, Fangyuan Sun and Teng Zhang and Matthew M. Jobbins and Zhi Guo and Xueqiang Zhang and Zhongli Zheng and Dawei Tang and Sylwia Ptasinska and Tengfei Luo, ADVANCED MATERIALS, 26, 6093-+ (2014). (DOI: 10.1002/adma.201400954) abstract

Strain-controlled thermal conductivity in ferroic twinned films, Suzhi Li and Xiangdong Ding and Jie Ren and Xavier Moya and Ju Li and Jun Sun and Ekhard K. H. Salje, SCIENTIFIC REPORTS, 4, 6375 (2014). (DOI: 10.1038/srep06375) abstract

Flicker vortex structures in multiferroic materials, Z. Zhao and X. Ding and E. K. H. Salje, APPLIED PHYSICS LETTERS, 105, 112906 (2014). (DOI: 10.1063/1.48961431) abstract

On-the-fly machine-learning for high-throughput experiments: search for rare-earth-free permanent magnets, Aaron Gilad Kusne and Tieren Gao and Apurva Mehta and Liqin Ke and Manh Cuong Nguyen and Kai-Ming Ho and Vladimir Antropov and Cai-Zhuang Wang and Matthew J. Kramer and Christian Long and Ichiro Takeuchi, SCIENTIFIC REPORTS, 4, 6367 (2014). (DOI: 10.1038/srep06367) abstract

Mechanical Properties and Failure Mechanisms of Graphene under a Central Load, Shuaiwei Wang and Baocheng Yang and Shouren Zhang and Jinyun Yuan and Yubing Si and Houyang Chen, CHEMPHYSCHEM, 15, 2749-2755 (2014). (DOI: 10.1002/cphc.201402258) abstract

Icing of water on polyethylene surfaces, Xiang-Xiong Zhang and Min Chen and Ming Fu, APPLIED SURFACE SCIENCE, 313, 771-776 (2014). (DOI: 10.1016/j.apsusc.2014.06.070) abstract

Quantitative investigation of the role of high-energy particles in Al2O3 thin film growth: A molecular-dynamics study, Jiri Houska, SURFACE & COATINGS TECHNOLOGY, 254, 131-137 (2014). (DOI: 10.1016/j.surfcoat.2014.05.072) abstract

The kinetics of the omega to alpha phase transformation in Zr, Ti: Analysis of data from shock-recovered samples and atomistic simulations, Hongxiang Zong and Turab Lookman and Xiangdong Ding and Cristiano Nisoli and Don Brown and Stephen R. Niezgoda and Sun Jun, ACTA MATERIALIA, 77, 191-199 (2014). (DOI: 10.1016/j.actamat.2014.05.049) abstract

On migration and faceting of low-angle grain boundaries: Experimental and computational study, J. -E. Brandenburg and L. A. Barrales-Mora and D. A. Molodov, ACTA MATERIALIA, 77, 294-309 (2014). (DOI: 10.1016/j.actamat.2014.06.006) abstract

Atomistic-based predictions of crack tip behavior in silicon carbide across a range of temperatures and strain rates, K. W. K. Leung and Z. L. Pan and D. H. Warner, ACTA MATERIALIA, 77, 324-334 (2014). (DOI: 10.1016/j.actamat.2014.06.016) abstract

Molecular dynamics simulations of the melting curves and nucleation of nickel under pressure, Wen-Jin Zhang and Zhong-Li Liu and Yu-Feng Peng, PHYSICA B-CONDENSED MATTER, 449, 144-149 (2014). (DOI: 10.1016/j.physb.2014.05.025) abstract

Molecular simulation study of role of polymer-particle interactions in the strain-dependent viscoelasticity of elastomers (Payne effect), Yulong Chen and Ziwei Li and Shipeng Wen and Qingyuan Yang and Liqun Zhang and Chongli Zhong and Li Liu, JOURNAL OF CHEMICAL PHYSICS, 141, 104901 (2014). (DOI: 10.1063/1.4894502) abstract

Ordered structures of small numbers of nanorods induced by semiflexible star polymers, Dong Zhang and Lilin He and Linxi Zhang, JOURNAL OF CHEMICAL PHYSICS, 141, 104906 (2014). (DOI: 10.1063/1.4895611) abstract

Structural order in ultrathin films of the monolayer protected clusters based upon 4 nm gold nanocrystals: an experimental and theoretical study, Nabraj Bhattarai and Subarna Khanal and Daniel Bahena and Jimena A. Olmos-Asar and Arturo Ponce and Robert L. Whetten and Marcelo M. Mariscal and Miguel Jose-Yacaman, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 18098-18104 (2014). (DOI: 10.1039/c4cp01612b) abstract

Mechanics of graphyne crumpling, Matthew Becton and Liuyang Zhang and Xianqiao Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 18233-18240 (2014). (DOI: 10.1039/c4cp02400a) abstract

Molecular dynamics simulation of the rupture mechanism in nanorod filled polymer nanocomposites, Yangyang Gao and Jun Liu and Jianxiang Shen and Dapeng Cao and Liqun Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 18483-18492 (2014). (DOI: 10.1039/c4cp02431a) abstract

Pseudomagnetic fields in graphene nanobubbles of constrained geometry: A molecular dynamics study, Zenan Qi and Alexander L. Kitt and Harold S. Park and Vitor M. Pereira and David K. Campbell and A. H. Castro Neto, PHYSICAL REVIEW B, 90, 125419 (2014). (DOI: 10.1103/PhysRevB.90.125419) abstract

Rheology of cohesive granular materials across multiple dense-flow regimes, Yile Gu and Sebastian Chialvo and Sankaran Sundaresan, PHYSICAL REVIEW E, 90, 032206 (2014). (DOI: 10.1103/PhysRevE.90.032206) abstract

Comment on "Electrical-Driven Transport of Endohedral Fullerene Encapsulating a Single Water Molecule", Z. Chi and C. Luo and Y. Dai, PHYSICAL REVIEW LETTERS, 113, 119601 (2014). (DOI: 10.1103/PhysRevLett.113.119601) abstract

Surface-Bulk Partition of Surfactants Predicted by Molecular Dynamics Simulations, Chunwei Yang and Huai Sun, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 10695-10703 (2014). (DOI: 10.1021/jp506768b) abstract

Structure and Energetics of Li+-(BF4-)(n ') Li+-(FSI-)(n '), and Li+-(TFSI-)(n): Ab Initio and Polarizable Force Field Approaches, Charles W. Bauschlicher Jr. and Justin B. Haskins and Eric W. Bucholz and John W. Lawson and Oleg Borodin, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 10785-10794 (2014). (DOI: 10.1021/jp506422p) abstract

Oscillatory Melting Temperature of Stockmayer Fluid in Slit Pores, Chandan K. Das and Jayant K. Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 20848-20857 (2014). (DOI: 10.1021/jp503044v) abstract

Atomistic simulation of tantalum nanoindentation: Effects of indenter diameter, penetration velocity, and interatomic potentials on defect mechanisms and evolution, C. J. Ruestes and A. Stukowski and Y. Tang and D. R. Tramontina and P. Erhart and B. A. Remington and H. M. Urbassek and M. A. Meyers and E. M. Bringa, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 613, 390-403 (2014). (DOI: 10.1016/j.msea.2014.07.001) abstract

Intrinsic dissipation in a nano-mechanical resonator, K. Kunal and N. R. Aluru, JOURNAL OF APPLIED PHYSICS, 116, 094304 (2014). (DOI: 10.1063/1.4894282) abstract

Study on the thermal resistance in secondary particles chain of silica aerogel by molecular dynamics simulation, M. Liu and L. Qiu and X. H. Zheng and J. Zhu and D. W. Tang, JOURNAL OF APPLIED PHYSICS, 116, 093503 (2014). (DOI: 10.1063/1.4894511) abstract

Extended temperature-accelerated dynamics: Enabling long-time full- scale modeling of large rare-event systems, Vladimir Bochenkov and Nikolay Suetin and Sadasivan Shankar, JOURNAL OF CHEMICAL PHYSICS, 141, 094105 (2014). (DOI: 10.1063/1.4894391) abstract

Adapting SAFT-gamma perturbation theory to site-based molecular dynamics simulation. III. Molecules with partial charges at bulk phases, confined geometries and interfaces, Ahmadreza F. Ghobadi and J. Richard Elliott, JOURNAL OF CHEMICAL PHYSICS, 141, 094708 (2014). (DOI: 10.1063/1.4893966) abstract

Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study, Rajdeep Singh Payal and Sundaram Balasubramanian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 17458-17465 (2014). (DOI: 10.1039/c4cp02219j) abstract

Liquid-liquid phase transition in quasi-two-dimensional supercooled silicon, K. Zhang and H. Li and Y. Y. Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 18023-18028 (2014). (DOI: 10.1039/c4cp00694a) abstract

Compliant threads maximize spider silk connection strength and toughness, Avery Meyer and Nicola M. Pugno and Steven W. Cranford, JOURNAL OF THE ROYAL SOCIETY INTERFACE, 11, UNSP 20140561 (2014). (DOI: 10.1098/rsif.2014.0561) abstract

The buckling of single-layer MoS2 under uniaxial compression, Jin Wu Jiang, NANOTECHNOLOGY, 25, 355402 (2014). (DOI: 10.1088/0957-4484/25/35/355402) abstract

Enhancing Proton Transport and Membrane Lifetimes in Perfluorosulfonic Acid Proton Exchange Membranes: A Combined Computational and Experimental Evaluation of the Structure and Morphology Changes Due to H3PW12O40 Doping, Somisetti V. Sambasivarao and Yuan Liu and James L. Horan and Soenke Seifert and Andrew M. Herring and C. Mark Maupin, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 20193-20202 (2014). (DOI: 10.1021/jp5059325) abstract

Thermal properties of amorphous/crystalline silicon superlattices, Arthur France-Lanord and Samy Merabia and Tristan Albaret and David Lacroix and Konstantinos Termentzidis, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 355801 (2014). (DOI: 10.1088/0953-8984/26/35/355801) abstract

Collective translational and rotational Monte Carlo cluster move for general pairwise interaction, Stepan Ruzicka and Michael P. Allen, PHYSICAL REVIEW E, 90, 033302 (2014). (DOI: 10.1103/PhysRevE.90.033302) abstract

Rayleigh instability at small length scales, Nandu Gopan and Sarith P. Sathian, PHYSICAL REVIEW E, 90, 033001 (2014). (DOI: 10.1103/PhysRevE.90.033001) abstract

Molecular dynamics simulation of polycrystalline copper, A. V. Bolesta and V. M. Fomin, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 55, 800-811 (2014). (DOI: 10.1134/S0021894414050095) abstract

Effect of crystal orientation on tensile mechanical properties of single-crystal tungsten nanowire, Bin Ma and Qiu-hua Rao and Yue-hui He, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 24, 2904-2910 (2014). (DOI: 10.1016/S1003-6326(14)63425-7) abstract

Effect of stress state on deformation and fracture of nanocrystalline copper: Molecular dynamics simulation, Zhang Liang and Lue Cheng and Kiet Tieu and Pei Lin-Qing and Zhao Xing, CHINESE PHYSICS B, 23, 098102 (2014). (DOI: 10.1088/1674-1056/23/9/098102) abstract

Dynamical processes of low-energy carbon ion collision with the graphene supported by diamond, Jinxia Dai and Chao Zhang and Fei Mao and Wei Cheng and Feng-Shou Zhang, EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS, 67, 30402 (2014). (DOI: 10.1051/epjap/2014140085) abstract

Review on Polymers for Thermoelectric Applications, Mario Culebras and Clara M. Gomez and Andres Cantarero, MATERIALS, 7, 6701-6732 (2014). (DOI: 10.3390/ma7096701) abstract

Why nanotubes grow chiral, Vasilii I. Artyukhov and Evgeni S. Penev and Boris I. Yakobson, NATURE COMMUNICATIONS, 5, 4892 (2014). (DOI: 10.1038/ncomms5892) abstract

Termination chemistry-driven dislocation structure at SrTiO3/MgO heterointerfaces, Pratik P. Dholabhai and Ghanshyam Pilania and Jeffery A. Aguiar and Amit Misra and Blas P. Uberuaga, NATURE COMMUNICATIONS, 5, 5043 (2014). (DOI: 10.1038/ncomms6043) abstract

Rational design of all organic polymer dielectrics, Vinit Sharma and Chenchen Wang and Robert G. Lorenzini and Rui Ma and Qiang Zhu and Daniel W. Sinkovits and Ghanshyam Pilania and Artem R. Oganov and Sanat Kumar and Gregory A. Sotzing and Steven A. Boggs and Rampi Ramprasad, NATURE COMMUNICATIONS, 5, 4845 (2014). (DOI: 10.1038/ncomms5845) abstract

Multi-state Modeling of Biomolecules, Melanie I. Stefan and Thomas M. Bartol and Terrence J. Sejnowski and Mary B. Kennedy, PLOS COMPUTATIONAL BIOLOGY, 10, e1003844 (2014). (DOI: 10.1371/journal.pcbi.1003844) abstract

Atomistic Studies of Mechanical Properties of Graphene, Guoxin Cao, POLYMERS, 6, 2404-2432 (2014). (DOI: 10.3390/polym6092404) abstract

Mode I fracture toughness analysis of a single-layer grapheme sheet, Minh-Nguyen Ky and Young-Jin Yum, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 28, 3645-3652 (2014). (DOI: 10.1007/s12206-014-0826-7) abstract

Stress localization, stiffening, and yielding in a model colloidal gel, Jader Colombo and Emanuela Del Gado, JOURNAL OF RHEOLOGY, 58, 1089-1116 (2014). (DOI: 10.1122/1.4882021) abstract

A micro-mechanical study of coarsening and rheology of colloidal gels: Cage building, cage hopping, and Smoluchowski's ratchet, Roseanna N. Zia and Benjamin J. Landrum and William B. Russel, JOURNAL OF RHEOLOGY, 58, 1121-1157 (2014). (DOI: 10.1122/1.4892115) abstract

Active microrheology of soft particle glasses, Lavanya Mohan and Michel Cloitre and Roger T. Bonnecaze, JOURNAL OF RHEOLOGY, 58, 1465-1482 (2014). (DOI: 10.1122/1.4887535) abstract

Fluorination of Graphene Enhances Friction Due to Increased Corrugation, Qunyang Li and Xin-Z. Liu and Sang-Pil Kim and Vivek B. Shenoy and Paul E. Sheehan and Jeremy T. Robinson and Robert W. Carpick, NANO LETTERS, 14, 5212-5217 (2014). (DOI: 10.1021/nl502147t) abstract

Structural and dynamical properties of Li+-dibenzo-18-crown-6(DB18C6) complex in pure solvents and at the aqueous-organic interface, Pooja Sahu and Sk M. Ali and Jayant K. Singh, JOURNAL OF MOLECULAR MODELING, 20, 2413 (2014). (DOI: 10.1007/s00894-014-2413-3) abstract

Quantum molecular dynamics simulation of hydrogen diffusion in zirconium hydride, A. V. Yanilkin, PHYSICS OF THE SOLID STATE, 56, 1879-1885 (2014). (DOI: 10.1134/S1063783414090315) abstract

Molecular dynamics simulation of nanofluid's flow behaviors in the near-wall model and main flow model, Chengzhi Hu and Minli Bai and Jizu Lv and Peng Wang and Liang Zhang and Xiaojie Li, MICROFLUIDICS AND NANOFLUIDICS, 17, 581-589 (2014). (DOI: 10.1007/s10404-013-1323-5) abstract

Atomic structure and energetics of amorphous-crystalline CuZr interfaces: a molecular dynamics study, X. Z. Gao and M. H. Mueser and L. T. Kong and J. F. Li, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 065007 (2014). (DOI: 10.1088/0965-0393/22/6/065007) abstract

Study of glass transition temperature (T-g) of novel stress-sensitive composites using molecular dynamic simulation, B. Koo and Y. Liu and J. Zou and A. Chattopadhyay and L. L. Dai, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 065018 (2014). (DOI: 10.1088/0965-0393/22/6/065018) abstract

Molecular dynamics simulation of diffusion bonding of Al-Cu interface, Chang Li and Dongxu Li and Xiaoma Tao and Hongmei Chen and Yifang Ouyang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 065013 (2014). (DOI: 10.1088/0965-0393/22/6/065013) abstract

Effects of misorientation and inclination on mechanical response of < 110 > tilt grain boundaries in alpha-Fe to external stresses, Xuhang Tong and Hao Zhang and Dongyang Li, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 065016 (2014). (DOI: 10.1088/0965-0393/22/6/065016) abstract

An ab initio-based Er-He interatomic potential in hcp Er, L. Yang and Y. T. Ye and K. M. Fan and H. H. Shen and S. M. Peng and X. G. Long and X. S. Zhou and X. T. Zu and F. Gao, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 065009 (2014). (DOI: 10.1088/0965-0393/22/6/065009) abstract

An investigation of the tensile deformation and failure of an epoxy/Cu interface using coarse-grained molecular dynamics simulations, Shaorui Yang and Jianmin Qu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 065011 (2014). (DOI: 10.1088/0965-0393/22/6/065011) abstract

Radiation-induced mixing between metals of low solid solubility, L. Zhang and M. J. Demkowicz, ACTA MATERIALIA, 76, 135-150 (2014). (DOI: 10.1016/j.actamat.2014.05.013) abstract

In situ nanoparticle size measurements of gas-borne silicon nanoparticles by time-resolved laser-induced incandescence, T. A. Sipkens and R. Mansmann and K. J. Daun and N. Petermann and J. T. Titantah and M. Karttunen and H. Wiggers and T. Dreier and C. Schulz, APPLIED PHYSICS B-LASERS AND OPTICS, 116, 623-636 (2014). (DOI: 10.1007/s00340-013-5745-2) abstract

Phase transformation behavior in titanium single-crystal nanopillars under 0001 orientation tension: A molecular dynamics simulation, Junqiang Ren and Qiaoyan Sun and Lin Xiao and Xiangdong Ding and Jun Sun, COMPUTATIONAL MATERIALS SCIENCE, 92, 8-12 (2014). (DOI: 10.1016/j.commatsci.2014.05.018) abstract

Thickness, chirality and pattern dependence of elastic properties of hydrogen functionalized graphene, J. Huang and C. H. Wong, COMPUTATIONAL MATERIALS SCIENCE, 92, 192-198 (2014). (DOI: 10.1016/j.commatsci.2014.05.047) abstract

Local atomic structures in grain boundaries of bulk nanocrystalline aluminium: A molecular dynamics simulation study, Zhaoyang Hou and Zean Tian and Yunfei Mo and Rangsu Liu, COMPUTATIONAL MATERIALS SCIENCE, 92, 199-205 (2014). (DOI: 10.1016/j.commatsci.2014.05.044) abstract

Parametrization of a classical force field for iron oxyhydroxide/water interfaces based on Density Functional Theory calculations, Julen Larrucea and Steffen Lid and Lucio Colombi Ciacchi, COMPUTATIONAL MATERIALS SCIENCE, 92, 343-352 (2014). (DOI: 10.1016/j.commatsci.2014.05.056) abstract

Hydrogen-related phenomena due to decreases in lattice defect energies- Molecular dynamics simulations using the embedded atom method potential with pseudo-hydrogen effects, Ryosuke Matsumoto and Shoichi Seki and Shinya Taketomi and Noriyuki Miyazaki, COMPUTATIONAL MATERIALS SCIENCE, 92, 362-371 (2014). (DOI: 10.1016/j.commatsci.2014.05.029) abstract

Bridging the length scales through nonlocal hierarchical multiscale modeling scheme, R. Rahman and J. T. Foster, COMPUTATIONAL MATERIALS SCIENCE, 92, 401-415 (2014). (DOI: 10.1016/j.commatsci.2014.05.052) abstract

Atomistic simulation of soldering iron filled carbon nanotubes, Vicente Munizaga and Griselda Garcia and Eduardo Bringa and Mariana Weissmann and Ricardo Ramirez and Miguel Kiwi, COMPUTATIONAL MATERIALS SCIENCE, 92, 457-463 (2014). (DOI: 10.1016/j.commatsci.2014.06.006) abstract

Challenges of DEM: II. Wide particle size distributions, Kyle J. Berger and Christine M. Hrenya, POWDER TECHNOLOGY, 264, 627-633 (2014). (DOI: 10.1016/j.powtec.2014.04.096) abstract

Simulations of dislocation mobility in magnesium from first principles, Ilgyou Shin and Emily A. Carter, INTERNATIONAL JOURNAL OF PLASTICITY, 60, 58-70 (2014). (DOI: 10.1016/j.ijplas.2014.04.002) abstract

Hydrogen species in diamond: Molecular dynamics simulation in bulk diamond for fusion applications, D. Delgado and R. Vila, JOURNAL OF NUCLEAR MATERIALS, 452, 218-222 (2014). (DOI: 10.1016/j.jnucmat.2014.04.042) abstract

Molecular dynamical study of physical properties of (U0.75Pu0.25)O2-x, Jiangjiang Ma and Jingjing Zheng and Minjie Wan and Jiguang Duc and Jinwen Yang and Gang Jiang, JOURNAL OF NUCLEAR MATERIALS, 452, 230-234 (2014). (DOI: 10.1016/j.jnucmat.2014.05.008) abstract

Mechanisms of Zr surface corrosion determined via molecular dynamics simulations with charge-optimized many-body (COMB) potentials, Mark J. Noordhoek and Tao Liang and Tsu-Wu Chiang and Susan B. Sinnott and Simon R. Phillpot, JOURNAL OF NUCLEAR MATERIALS, 452, 285-295 (2014). (DOI: 10.1016/j.jnucmat.2014.05.023) abstract

Molecular dynamics simulations of intergranular fracture in UO2 with nine empirical interatomic potentials, Yongfeng Zhang and Paul C. Millett and Michael R. Tonks and Xian-Ming Bai and S. Bulent Biner, JOURNAL OF NUCLEAR MATERIALS, 452, 296-303 (2014). (DOI: 10.1016/j.jnucmat.2014.05.034) abstract

Molecular dynamics simulations of grain boundary thermal resistance in UO2, Tianyi Chen and Di Chen and Bulent H. Sencer and Lin Shao, JOURNAL OF NUCLEAR MATERIALS, 452, 364-369 (2014). (DOI: 10.1016/j.jnucmat.2014.05.035) abstract

Ti adatom diffusion on TiN(001): Ab initio and classical molecular dynamics simulations, D. G. Sangiovanni and D. Edstrom and L. Hultman and I. Petrov and J. E. Greene and V. Chirita, SURFACE SCIENCE, 627, 34-41 (2014). (DOI: 10.1016/j.susc.2014.04.007) abstract

PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs, S. B. Kylasa and H. M. Aktulga and A. Y. Grama, JOURNAL OF COMPUTATIONAL PHYSICS, 272, 343-359 (2014). (DOI: 10.1016/j.jcp.2014.04.035) abstract

Alignment of magnetic uniaxial particles in a magnetic field: Simulation, O. A. Golovnia and A. G. Popov and A. N. Sobolev and G. C. Hadjipanayis, JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 365, 64-69 (2014). (DOI: 10.1016/j.jmmm.2014.04.037) abstract

Thermal rectification in a polymer-functionalized single-wall carbon nanotube, Souvik Pal and Ishwar K. Puri, NANOTECHNOLOGY, 25, 345401 (2014). (DOI: 10.1088/0957-4484/25/34/345401) abstract

Inhibition of Hotspot Formation in Polymer Bonded Explosives Using an Interface Matching Low Density Polymer Coating at the Polymer-Explosive Interface, Qi An and William A. Goddard III and Sergey V. Zybin and Sheng-Nian Luo, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 19918-19928 (2014). (DOI: 10.1021/jp506501r) abstract

On the origin of ionicity in ionic liquids. Ion pairing versus charge transfer, Oldamur Holloczki and Friedrich Malberg and Tom Welton and Barbara Kirchner, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 16880-16890 (2014). (DOI: 10.1039/c4cp01177e) abstract

Renewal events in glass-forming liquids, Julian Helfferich, EUROPEAN PHYSICAL JOURNAL E, 37, 73 (2014). (DOI: 10.1140/epje/i2014-14073-6) abstract

Eutectic Combinations as a Pathway to the Formation of Substrate-Based Au-Ge Heterodimers and Hollowed Au Nanocrescents with Tunable Optical Properties, Aarthi Sundar and Pouyan Farzinpour and Kyle D. Gilroy and Teng Tan and Robert A. Hughes and Svetlana Neretina, SMALL, 10, 3379-3388 (2014). (DOI: 10.1002/smll.201400383) abstract

Micellization Properties of Theta-Shaped, Figure-Eight-Shaped and Linked Rings Copolymers, Andreas Kalogirou and Othonas A. Moultos and Leonidas N. Gergidis and Costas Vlahos, MACROMOLECULES, 47, 5851-5859 (2014). (DOI: 10.1021/ma501053d) abstract

Exploring the influence of interparticle friction on critical state behaviour using DEM, Xin Huang and Kevin J. Hanley and Catherine O'Sullivan and Chung Yee Kwok, INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, 38, 1276-1297 (2014). (DOI: 10.1002/nag.2259) abstract

Pseudomagnetic fields in a locally strained graphene drumhead, Shuze Zhu and Yinjun Huang and Nikolai N. Klimov and David B. Newell and Nikolai B. Zhitenev and Joseph A. Stroscio and Santiago D. Solares and Teng Li, PHYSICAL REVIEW B, 90, 075426 (2014). (DOI: 10.1103/PhysRevB.90.075426) abstract

Structure and dynamics of confined flexible and unentangled polymer melts in highly adsorbing cylindrical pores, Jan-Michael Y. Carrillo and Bobby G. Sumpter, JOURNAL OF CHEMICAL PHYSICS, 141, 074904 (2014). (DOI: 10.1063/1.4893055) abstract

Water permeability of nanoporous graphene at realistic pressures for reverse osmosis desalination, David Cohen-Tanugi and Jeffrey C. Grossman, JOURNAL OF CHEMICAL PHYSICS, 141, 074704 (2014). (DOI: 10.1063/1.4892638) abstract

The role of the CN vibration in the activated dynamics of LiNC (sic) LiCN isomerization in an argon solvent at high temperatures, Pablo L. Garcia-Muller and Rigoberto Hernandez and R. M. Benito and F. Borondo, JOURNAL OF CHEMICAL PHYSICS, 141, 074312 (2014). (DOI: 10.1063/1.4892921) abstract

A coarse-grained method based on the analysis of short molecular dynamics trajectories for the simulation of non-Markovian dynamics of molecules adsorbed in microporous materials, Alberto M. Pintus and Andrea Gabrieli and Federico G. Pazzona and Pierfranco Demontis and Giuseppe B. Suffritti, JOURNAL OF CHEMICAL PHYSICS, 141, 074109 (2014). (DOI: 10.1063/1.4890743) abstract

Rare event molecular dynamics simulations of plasma induced surface ablation, Onise Sharia and Jeffrey Holzgrafe and Nayoung Park and Graeme Henkelman, JOURNAL OF CHEMICAL PHYSICS, 141, 074706 (2014). (DOI: 10.1063/1.4892841) abstract

Solute-solvent cavity and bridge functions. I. Varying size of the solute, I. Vyalov and G. Chuev and N. Georgi, JOURNAL OF CHEMICAL PHYSICS, 141, 074505 (2014). (DOI: 10.1063/1.4892876) abstract

Chirality-Controlled Carbon Nanotubes Fabricated by Self-Assembly of Graphene Nanoribbons, Cun Zhang and Zhilong Peng and Shaohua Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 19477-19483 (2014). (DOI: 10.1021/jp5058308) abstract

Diffusivity in asymmetric Yukawa ionic mixtures in dense plasmas, Tomorr Haxhimali and Robert E. Rudd and William H. Cabot and Frank R. Graziani, PHYSICAL REVIEW E, 90, 023104 (2014). (DOI: 10.1103/PhysRevE.90.023104) abstract

Dissecting the Mechanism of Martensitic Transformation via Atomic-Scale Observations, Xu-Sheng Yang and Sheng Sun and Xiao-Lei Wu and Evan Ma and Tong-Yi Zhang, SCIENTIFIC REPORTS, 4, 6141 (2014). (DOI: 10.1038/srep06141) abstract

Multiscale modeling of damage progression in nylon 6/clay nanocomposites, Shaoning Song and Yu Chen and Zhoucheng Su and Chenggen Quan and Vincent B. C. Tan, COMPOSITES SCIENCE AND TECHNOLOGY, 100, 189-197 (2014). (DOI: 10.1016/j.compscitech.2014.06.014) abstract

Self-assembled surfactants on patterned surfaces: confinement and cooperative effects on aggregate morphology, Manaswee Suttipong and Brian P. Grady and Alberto Striolo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 16388-16398 (2014). (DOI: 10.1039/c4cp00882k) abstract

Anomalous orientations of a rigid carbon nanotube in a sheared fluid, Ruo-Yu Dong and Bing-Yang Cao, SCIENTIFIC REPORTS, 4, 6120 (2014). (DOI: 10.1038/srep06120) abstract

Acoustic excitations and elastic heterogeneities in disordered solids, Hideyuki Mizuno and Stefano Mossa and Jean-Louis Barrat, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 111, 11949-11954 (2014). (DOI: 10.1073/pnas.1409490111) abstract

A robust nanoscale experimental quantification of fracture energy in a bilayer material system, Denvid Lau and Kurt Broderick and Markus J. Buehler and Oral Bueyuekoeztuerk, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 111, 11990-11995 (2014). (DOI: 10.1073/pnas.1402893111) abstract

Structure and electronic properties of mixed (a plus c) dislocation cores in GaN, M. K. Horton and S. L. Rhode and M. A. Moram, JOURNAL OF APPLIED PHYSICS, 116, 063710 (2014). (DOI: 10.1063/1.4893030) abstract

Internal Stress-Induced Orthorhombic Phase in 5-Fold-Twinned Noble Metal Nanowires, Ya Zhou and Kristen A. Fichthorn, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 18746-18755 (2014). (DOI: 10.1021/jp505334x) abstract

Impact of uniaxial strain and doping on oxygen diffusion in CeO2, M. J. D. Rushton and A. Chroneos, SCIENTIFIC REPORTS, 4, 6068 (2014). (DOI: 10.1038/srep06068) abstract

Large Capacitance Enhancement Induced by Metal-Doping in Graphene-Based Supercapacitors: A First-Principles-Based Assessment, Eunsu Paek and Alexander J. Pak and Gyeong S. Hwang, ACS APPLIED MATERIALS & INTERFACES, 6, 12168-12176 (2014). (DOI: 10.1021/am501395j) abstract

Inverse Pseudo Hall-Petch Relation in Polycrystalline Graphene, Z. D. Sha and S. S. Quek and Q. X. Pei and Z. S. Liu and T. J. Wang and V. B. Shenoy and Y. W. Zhang, SCIENTIFIC REPORTS, 4, 5991 (2014). (DOI: 10.1038/srep05991) abstract

Size-dependent elastic moduli and vibrational properties of fivefold twinned copper nanowires, Y. G. Zheng and Y. T. Zhao and H. F. Ye and H. W. Zhang, NANOTECHNOLOGY, 25, 315701 (2014). (DOI: 10.1088/0957-4484/25/31/315701) abstract

Effects of ions on the diffusion coefficient of water in carbon nanotubes, Xiang Gao and Tianshou Zhao and Zhigang Li, JOURNAL OF APPLIED PHYSICS, 116, 054311 (2014). (DOI: 10.1063/1.4892484) abstract

Atomistic modeling of the sputtering of silicon by electrosprayed nanodroplets, Fernan Saiz and Manuel Gamero-Castano, JOURNAL OF APPLIED PHYSICS, 116, 054303 (2014). (DOI: 10.1063/1.4892442) abstract

Atomistic Potentials for Trisiloxane, Alkyl Ethoxylate, and Perfluoroalkane-Based Surfactants with TIP4P/2005 and Application to Simulations at the Air-Water Interface, Rolf E. Isele-Holder and Ahmed E. Ismail, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 9284-9297 (2014). (DOI: 10.1021/jp502975p) abstract

Structure and Dynamics of Potassium Chloride in Aqueous Solution, Julien O. Sindt and Andrew J. Alexander and Philip J. Camp, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 9404-9413 (2014). (DOI: 10.1021/jp5049937) abstract

Nanotube Dispersion and Polymer Conformational Confinement in a Nanocomposite Fiber: A Joint Computational Experimental Study, Jiangsha Meng and Yiying Zhang and Steven W. Cranford and Marilyn L. Minus, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 9476-9485 (2014). (DOI: 10.1021/jp504726w) abstract

Simulating acoustic emission: The noise of collapsing domains, E. K. H. Salje and X. Wang and X. Ding and J. Sun, PHYSICAL REVIEW B, 90, 064103 (2014). (DOI: 10.1103/PhysRevB.90.064103) abstract

A charge optimized many-body (COMB) potential for titanium and titania, Yu-Ting Cheng and Tzu-Ray Shan and Tao Liang and Rakesh K. Behera and Simon R. Phillpot and Susan B. Sinnott, JOURNAL OF PHYSICS- CONDENSED MATTER, 26, 315007 (2014). (DOI: 10.1088/0953-8984/26/31/315007) abstract

Probing red blood cell mechanics, rheology and dynamics with a two- component multi-scale model, Xuejin Li and Zhangli Peng and Huan Lei and Ming Dao and George Em Karniadakis, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 372, 20130389 (2014). (DOI: 10.1098/rsta.2013.0389) abstract

Atomistic modeling of defect-induced plasticity in CuNb nanocomposites, Enrique Martinez and Alfredo Caro and Irene J. Beyerlein, PHYSICAL REVIEW B, 90, 054103 (2014). (DOI: 10.1103/PhysRevB.90.054103) abstract

Cross link network rearrangement via reactive encapsulation of solvent in epoxy curing: A combined molecular simulation and experimental study, Changwoon Jang and Majid Sharifi and Giuseppe R. Palmese and Cameron F. Abrams, POLYMER, 55, 3859-3868 (2014). (DOI: 10.1016/j.polymer.2014.06.022) abstract

'Unsticking' and exposing the surface area of graphene bilayers via randomly distributed nanoparticles, Kenny Kwan and Steven W. Cranford, CHEMICAL PHYSICS LETTERS, 609, 65-69 (2014). (DOI: 10.1016/j.cplett.2014.06.032) abstract

Surface tension, viscosity, and rheology of water-based nanofluids: a microscopic interpretation on the molecular level, Gui Lu and Yuan-Yuan Duan and Xiao-Dong Wang, JOURNAL OF NANOPARTICLE RESEARCH, 16, 2564 (2014). (DOI: 10.1007/s11051-014-2564-2) abstract

Design of sustainable V-based hydrogen separation membranes based on grain boundary segregation, Won-Seok Ko and Ju-Young Oh and Jae-Hyeok Shim and Jin-Yoo Suh and Woo Young Yoon and Byeong-Joo Lee, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 39, 12031-12044 (2014). (DOI: 10.1016/j.ijhydene.2014.06.023) abstract

Screw-dislocation constrictions in face-centered cubic crystals, Enrique Martinez and John P. Hirth, PHYSICAL REVIEW B, 90, 064102 (2014). (DOI: 10.1103/PhysRevB.90.064102) abstract

Mechanism for direct graphite-to-diamond phase transition, Hongxian Xie and Fuxing Yin and Tao Yu and Jian-Tao Wang and Chunyong Liang, SCIENTIFIC REPORTS, 4, 5930 (2014). (DOI: 10.1038/srep05930) abstract

Influence of chirality on the thermal conductivity of single-walled carbon nanotubes, Feng Ya and Zhu Jie and Tang Da-Wei, CHINESE PHYSICS B, 23, 083101 (2014). (DOI: 10.1088/1674-1056/23/8/083101) abstract

An XFEM multiscale approach for fracture analysis of carbon nanotube reinforced concrete, Mehdi Eftekhari and Saeed Hatefi Ardakani and Soheil Mohammadi, THEORETICAL AND APPLIED FRACTURE MECHANICS, 72, 64-75 (2014). (DOI: 10.1016/j.tafmec.2014.06.005) abstract

From Side Chains Rattling on Picoseconds to Ensemble Simulations of Protein Folding, Per Larsson and Iman Pouya and Erik Lindahl, ISRAEL JOURNAL OF CHEMISTRY, 54, 1274-1285 (2014). (DOI: 10.1002/ijch.201400020) abstract

Learning To Fold Proteins Using Energy Landscape Theory, Nicholas P. Schafer and Bobby L. Kim and Weihua Zheng and Peter G. Wolynes, ISRAEL JOURNAL OF CHEMISTRY, 54, 1311-1337 (2014). (DOI: 10.1002/ijch.201300145) abstract

Molecular Dynamics Simulations of Deposition and Damage on Tungsten Plasma-Facing Materials by Tungsten Dust, Niu Guojian and Li Xiaochun and Ding Rui and Xu Qian and Luo Guangnan, PLASMA SCIENCE & TECHNOLOGY, 16, 805-808 (2014). (DOI: 10.1088/1009-0630/16/8/13) abstract

Molecular Modeling and Electron Transport in Polyethylene, Yang Wang and Kai Wu and David Cubero and Nick Quirke, IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION, 21, 1726-1734 (2014). (DOI: 10.1109/TDEI.2014.004387) abstract

Molecular dynamics simulations of the single-walled carbon nanotubes/poly (phenylacetylene) nanocomposites, S. Rouhi and Y. Alizadeh and R. Ansari, SUPERLATTICES AND MICROSTRUCTURES, 72, 204-218 (2014). (DOI: 10.1016/j.spmi.2013.10.046) abstract

Polymorphic crystals selected in the nucleation stage, Hui-Jun Zhang and Shu-Ming Peng and Xiao-Song Zhou and Xin Ju, EPL, 107, 46002 (2014). (DOI: 10.1209/0295-5075/107/46002) abstract

Tension-Compression Asymmetry in Mechanical Behavior and Crystal Defect of Thin Ni/Ni3Al (001) Nanowires, Yu Jingui and Zhang Qiaoxin, RARE METAL MATERIALS AND ENGINEERING, 43, 1803-1808 (2014). abstract

Seeing Is Believing: Hot Electron Based Gold Nanoplasmonic Optical Hydrogen Sensor, Devika Sil and Kyle D. Gilroy and Aurelia Niaux and Abdelaziz Boulesbaa and Svetlana Neretina and Eric Borguet, ACS NANO, 8, 7755-7762 (2014). (DOI: 10.1021/nn500765t) abstract

DNA Base Detection Using a Single-Layer MoS2, Amir Barati Farimani and Kyoungmin Min and Narayana R. Aluru, ACS NANO, 8, 7914-7922 (2014). (DOI: 10.1021/nn5029295) abstract

Strain Engineering in Monolayer Materials Using Patterned Adatom Adsorption, Yao Li and Karel-Alexander N. Duerloo and Evan J. Reed, NANO LETTERS, 14, 4299-4305 (2014). (DOI: 10.1021/nl500974t) abstract

Anisotropic thermal conductivity in uranium dioxide, K. Gofryk and S. Du and C. R. Stanek and J. C. Lashley and X. -Y. Liu and R. K. Schulze and J. L. Smith and D. J. Safarik and D. D. Byler and K. J. McClellan and B. P. Uberuaga and B. L. Scott and D. A. Andersson, NATURE COMMUNICATIONS, 5, 4551 (2014). (DOI: 10.1038/ncomms5551) abstract

Self-adaptive strain-relaxation optimization for high-energy lithium storage material through crumpling of graphene, Yunlong Zhao and Jiangang Feng and Xue Liu and Fengchao Wang and Lifen Wang and Changwei Shi and Lei Huang and Xi Feng and Xiyuan Chen and Lin Xu and Mengyu Yan and Qingjie Zhang and Xuedong Bai and Hengan Wu and Liqiang Mai, NATURE COMMUNICATIONS, 5, 4565 (2014). (DOI: 10.1038/ncomms5565) abstract

Efficient and Minimal Method to Bias Molecular Simulations with Experimental Data, Andrew D. White and Gregory A. Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 3023-3030 (2014). (DOI: 10.1021/ct500320c) abstract

Tailoring Pull-out Properties of Single-Walled Carbon Nanotube Bundles by Varying Binding Structures through Molecular Dynamics Simulation, Liuyang Zhang and Xianqiao Wang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 3200-3206 (2014). (DOI: 10.1021/ct5001473) abstract

Response of osteoblast-like MG63 on neoglycosylated collagen matrices, Laura Russo and Antonella Sgambato and Paolo Giannoni and Rodolfo Quarto and Simone Vesentini and Alfonso Gautieri and Laura Cipolla, MEDCHEMCOMM, 5, 1208-1212 (2014). (DOI: 10.1039/c4md00056k) abstract

Multiscale simulations of damage of perfect crystal Cu at high strain rates, S. Rawat and M. Warrier and S. Chaturvedi and V. R. Ikkurthi, PRAMANA-JOURNAL OF PHYSICS, 83, 265-272 (2014). (DOI: 10.1007/s12043-014-0792-8) abstract

Structural Correspondence of Solution, Liquid Crystal, and Crystalline Phases of the Chromonic Mesogen Sunset Yellow, Wenchang Xiao and Chunhua Hu and Damien J. Carter and Shane Nichols and Michael D. Ward and Paolo Raiteri and Andrew L. Rohl and Bart Kahr, CRYSTAL GROWTH & DESIGN, 14, 4166-4176 (2014). (DOI: 10.1021/cg500752x) abstract

Effect of sample size on the response of DEM samples with a realistic grading, Xin Huang and Kevin J. Hanley and Catherine O'Sullivan and Fiona C. Y. Kwok, PARTICUOLOGY, 15, 107-115 (2014). (DOI: 10.1016/j.partic.2013.07.006) abstract

Nonclassical nucleation kinetics in the crystallization of a supercooled melt, V. V. Pisarev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 88, 1382-1387 (2014). (DOI: 10.1134/S0036024414080226) abstract

Atomistic Simulation of Tensile Deformation Behavior of Sigma 5 Tilt Grain Boundaries in Copper Bicrystal, Liang Zhang and Cheng Lu and Kiet Tieu, SCIENTIFIC REPORTS, 4, 5919 (2014). (DOI: 10.1038/srep05919) abstract

A MECHANICAL MODEL FOR SELF-ASSEMBLED GRAPHENE AROUND NANOTUBE, Xianhong Meng and Ming Li and Yilin Xing and Zhaoyu Bai, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 6, 1450036 (2014). (DOI: 10.1142/S1758825114500367) abstract

Cross-slip process in model Ni(Al) solid solution: An embedded-atom method study, Jun-Ping Du and Chong-Yu Wang and Tao Yu, COMPUTATIONAL MATERIALS SCIENCE, 91, 192-199 (2014). (DOI: 10.1016/j.commatsci.2014.04.063) abstract

A molecular-dynamics study on carbon diffusion in face-centered cubic iron, Tobias A. Timmerscheidt and Joerg von Appen and Richard Dronskowski, COMPUTATIONAL MATERIALS SCIENCE, 91, 235-239 (2014). (DOI: 10.1016/j.commatsci.2014.04.054) abstract

A molecular dynamics (MD) simulation study to investigate the role of existing dislocations on the incipient plasticity under nanoindentation, Ajith Ukwatta and Ajit Achuthan, COMPUTATIONAL MATERIALS SCIENCE, 91, 329-338 (2014). (DOI: 10.1016/j.commatsci.2014.05.001) abstract

Molecular Dynamics Simulation of Thermal-Induced Local Heating and Depletion of Ultrathin Perfluoropolyether Lubricant Under Moving Laser Heating, B. Li and C. H. Wong, TRIBOLOGY LETTERS, 55, 303-313 (2014). (DOI: 10.1007/s11249-014-0363-7) abstract

A comprehensive molecular dynamics study of low-angle grain boundary mobility in a pure aluminum system, M. J. Rahman and H. S. Zurob and J. J. Hoyt, ACTA MATERIALIA, 74, 39-48 (2014). (DOI: 10.1016/j.actamat.2014.03.063) abstract

Theoretical modelling of grain boundary anelastic relaxations, Ann- Kathrin Maier and Daniele Mari and Iva Tkalcec and Robert Schaller, ACTA MATERIALIA, 74, 132-140 (2014). (DOI: 10.1016/j.actamat.2014.04.016) abstract

Helium defects interactions and mechanism of helium bubble growth in tungsten: A molecular dynamics simulation, Xiao-Chun Li and Yi-Nan Liu and Yi Yu and Guang-Nan Luo and Xiaolin Shu and Guang-Hong Lu, JOURNAL OF NUCLEAR MATERIALS, 451, 356-360 (2014). (DOI: 10.1016/j.jnucmat.2014.04.022) abstract

Tension buckling of graphene: A new phenotype, Y. Xiang and Hui-Shen Shen, SOLID STATE COMMUNICATIONS, 192, 20-23 (2014). (DOI: 10.1019/j.ssc.2014.04.021) abstract

The GranOO workbench, a new tool for developing discrete element simulations, and its application to tribological problems, Damien Andre and Jean-Luc Charles and Ivan Iordanoff and Jerome Neauport, ADVANCES IN ENGINEERING SOFTWARE, 74, 40-48 (2014). (DOI: 10.1016/j.advengsoft.2014.04.003) abstract

Comparison of several staggered atomistic-to-continuum concurrent coupling strategies, D. Davydov and J-P. Pelteret and P. Steinmann, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 277, 260-280 (2014). (DOI: 10.1016/j.cma.2014.04.013) abstract

Molecular dynamics simulations of plastic deformation in Nb/NbC multilayers, I. Salehinia and J. Wang and D. F. Bahr and H. M. Zbib, INTERNATIONAL JOURNAL OF PLASTICITY, 59, 119-132 (2014). (DOI: 10.1016/j.ijplas.2014.03.010) abstract

Molecular Dynamics Simulations and Continuum Modeling of Temperature and Strain Rate Dependent Fracture Strength of Graphene With Vacancy Defects, M. A. N. Dewapriya and R. K. N. D. Rajapakse, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 81, 081010 (2014). (DOI: 10.1115/1.4027681) abstract

Singularity-free dislocation dynamics with strain gradient elasticity, Giacomo Po and Markus Lazar and Dariush Seif and Nasr Ghoniem, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 68, 161-178 (2014). (DOI: 10.1016/j.jmps.2014.03.005) abstract

Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8, Marie V. Parkes and Hakan Demir and Stephanie L. Teich-McGoldrick and David S. Sholl and Jeffery A. Greathouse and Mark D. Allendorf, MICROPOROUS AND MESOPOROUS MATERIALS, 194, 190-199 (2014). (DOI: 10.1016/j.micromeso.2014.03.027) abstract

Dynamics of small mobile helium clusters near tungsten surfaces, Lin Hu and Karl D. Hammond and Brian D. Wirth and Dimitrios Maroudas, SURFACE SCIENCE, 626, 21-25 (2014). (DOI: 10.1016/j.susc.2014.03.020) abstract

Molecular Dynamics Analysis of the Thermal Conductivity of Graphene and Silicene Monolayers of Different Lengths, J. J. Yeo and T. Y. Ng and Z. S. Liu, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 11, 1790-1796 (2014). (DOI: 10.1166/jctn.2014.3568) abstract

The Joining of Graphene Sheets Under Ar Ion Beam Irradiation, Xin Wu and Haiyan Zhao and Hidekazu Murakawa, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 14, 5697-5702 (2014). (DOI: 10.1166/jnn.2014.8849) abstract

Predictive simulations of the structural and adsorptive properties for PIM-1 variations, Gregory S. Larsen and Kyle E. Hart and Coray M. Colina, MOLECULAR SIMULATION, 40, 599-609 (2014). (DOI: 10.1080/08927022.2013.829222) abstract

Molecular dynamics simulations of uranyl adsorption and structure on the basal surface of muscovite, Stephanie L. Teich-McGoldrick and Jeffery A. Greathouse and Randall T. Cygan, MOLECULAR SIMULATION, 40, 610-617 (2014). (DOI: 10.1080/08927022.2013.838675) abstract

Properties of discrete breathers in graphane from ab initio simulations, G. M. Chechin and S. V. Dmitriev and I. P. Lobzenko and D. S. Ryabov, PHYSICAL REVIEW B, 90, 045432 (2014). (DOI: 10.1103/PhysRevB.90.045432) abstract

Modulation of a Small Two-Domain Lipid Vesicle by Linactants, Zhenlong Li and Alemayehu A. Gorfe, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 9028-9036 (2014). (DOI: 10.1021/jp5042525) abstract

Diffusive and quantum effects of water properties in different states of matter, Kuan-Yu Yeh and Shao-Nung Huang and Li-Jen Chen and Shiang- Tai Lin, JOURNAL OF CHEMICAL PHYSICS, 141, 044502 (2014). (DOI: 10.1063/1.4890572) abstract

Composition and grain size effects on the structural and mechanical properties of CuZr nanoglasses, Sara Adibi and Paulo S. Branicio and Yong-Wei Zhang and Shailendra P. Joshi, JOURNAL OF APPLIED PHYSICS, 116, 043522 (2014). (DOI: 10.1063/1.4891450) abstract

Defect induced plasticity and failure mechanism of boron nitride nanotubes under tension, N. M. Anoop Krishnan and Debraj Ghosh, JOURNAL OF APPLIED PHYSICS, 116, 044313 (2014). (DOI: 10.1063/1.4891519) abstract

Lattice thermal conductivity of crystalline and amorphous silicon with and without isotopic effects from the ballistic to diffusive thermal transport regime, Minkyu Park and In-Ho Lee and Yong-Sung Kim, JOURNAL OF APPLIED PHYSICS, 116, 043514 (2014). (DOI: 10.1063/1.4891500) abstract

Healing of polymer interfaces: Interfacial dynamics, entanglements, and strength, Ting Ge and Mark O. Robbins and Dvora Perahia and Gary S. Grest, PHYSICAL REVIEW E, 90, 012602 (2014). (DOI: 10.1103/PhysRevE.90.012602) abstract

Tension-induced phase transition of single-layer molybdenum disulphide (MoS2) at low temperatures, Junhua Zhao and Liangzhi Kou and Jin-Wu Jiang and Timon Rabczuk, NANOTECHNOLOGY, 25, 295701 (2014). (DOI: 10.1088/0957-4484/25/29/295701) abstract

A Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Hydrogen under Extreme Thermodynamic Conditions, Sriram Goverapet Srinivasan and Nir Goldman and Isaac Tamblyn and Sebastien Hamel and Michael Gaus, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 5520-5528 (2014). (DOI: 10.1021/jp5036713) abstract

Modeling the Effect of Dissolved Hydrogen Sulfide on Mg2+-Water Complex on Dolomite 104 Surfaces, Zhizhang Shen and Yun Liu and Philip E. Brown and Izabela Szlufarska and Huifang Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 15716-15722 (2014). (DOI: 10.1021/jp5028417) abstract

Sintering Simulation for Porous Material by Integrating Molecular Dynamics and Master Sintering Curve, Kazuhide Nakao and Takayoshi Ishimoto and Michihisa Koyama, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 15766-15772 (2014). (DOI: 10.1021/jp503441f) abstract

Multiscale Modeling of Water in Mg-MOF-74: From Electronic Structure Calculations to Adsorption Isotherms, A. N. Rudenko and S. Bendt and F. J. Keil, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 16218-16227 (2014). (DOI: 10.1021/jp503778m) abstract

Sorption Isotherms of Water in Nanopores: Relationship Between Hydropohobicity, Adsorption Pressure, and Hysteresis, Matias H. Factorovich and Estefania Gonzalez Solveyra and Valeria Molinero and Damian A. Scherlis, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 16290-16300 (2014). (DOI: 10.1021/jp5000396) abstract

Electron-phonon equilibration in laser-heated gold films, T. G. White and P. Mabey and D. O. Gericke and N. J. Hartley and H. W. Doyle and D. McGonegle and D. S. Rackstraw and A. Higginbotham and G. Gregori, PHYSICAL REVIEW B, 90, 014305 (2014). (DOI: 10.1103/PhysRevB.90.014305) abstract

Boundary lubrication with a liquid crystal monolayer, W. Chen and S. Kulju and A. S. Foster and M. J. Alava and L. Laurson, PHYSICAL REVIEW E, 90, 012404 (2014). (DOI: 10.1103/PhysRevE.90.012404) abstract

Crystal structure and encapsulation dynamics of ice II-structured neon hydrate, Xiaohui Yu and Jinlong Zhu and Shiyu Du and Hongwu Xu and Sven C. Vogel and Jiantao Han and Timothy C. Germann and Jianzhong Zhang and Changqing Jin and Joseph S. Francisco and Yusheng Zhao, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 111, 10456-10461 (2014). (DOI: 10.1073/pnas.1410690111) abstract

Mechanical properties of MoS2/graphene heterostructures, Jin-Wu Jiang and Harold S. Park, APPLIED PHYSICS LETTERS, 105, 033108 (2014). (DOI: 10.1063/1.4891342) abstract

How to quantify structural anomalies in fluids?, Yu. D. Fomin and V. N. Ryzhov and B. A. Klumov and E. N. Tsiok, JOURNAL OF CHEMICAL PHYSICS, 141, 034508 (2014). (DOI: 10.1063/1.4890211) abstract

Coarse-grained modeling of DNA oligomer hybridization: Length, sequence, and salt effects, Daniel M. Hinckley and Joshua P. Lequieu and Juan J. de Pablo, JOURNAL OF CHEMICAL PHYSICS, 141, 035102 (2014). (DOI: 10.1063/1.4886336) abstract

A novel method for calculating the energy barriers for carbon diffusion in ferrite under heterogeneous stress, Deyana S. Tchitchekova and Julien Morthomas and Fabienne Ribeiro and Roland Ducher and Michel Perez, JOURNAL OF CHEMICAL PHYSICS, 141, 034118 (2014). (DOI: 10.1063/1.4889854) abstract

Size effects in twinned nanopillars, Farah Hammami and Yashashree Kulkarni, JOURNAL OF APPLIED PHYSICS, 116, 033512 (2014). (DOI: 10.1063/1.4890541) abstract

A molecular dynamics study of the early-time mechanical heating in shock-loaded octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine-based explosives, Yao Long and Jun Chen, JOURNAL OF APPLIED PHYSICS, 116, 033516 (2014). (DOI: 10.1063/1.4890715) abstract

An analytical model to predict curvature effects of the carbon nanotube on the overall behavior of nanocomposites, B. J. Yang and H. Souri and Sunghwan Kim and Seunghwa Ryu and H. K. Lee, JOURNAL OF APPLIED PHYSICS, 116, 033511 (2014). (DOI: 10.1063/1.4890519) abstract

Characterization of structure and energy of TixCy cluster at early formation stage in iron matrix by molecular dynamics, Yanan Lv and Peter D. Hodgson and Lingxue Kong and Weimin Gao, CHEMICAL PHYSICS LETTERS, 608, 40-44 (2014). (DOI: 10.1016/j.cplett.2014.05.091) abstract

A molecular dynamics study of the relaxation of an excited molecule in crystalline nitromethane, Luis A. Rivera-Rivera and Ali Siavosh- Haghighi and Thomas D. Sewell and Donald L. Thompson, CHEMICAL PHYSICS LETTERS, 608, 120-125 (2014). (DOI: 10.1016/j.cplett.2014.05.065) abstract

The effects of defects in CO2 diffusion through carbon nanotubes, D. Mantzalis and N. Asproulis and D. Drikakis, CHEMICAL PHYSICS LETTERS, 608, 244-248 (2014). (DOI: 10.1016/j.cplett.2014.05.093) abstract

Electrochemical Adsorption of OH on Pt(111) in Alkaline Solutions: Combining DFT and Molecular Dynamics, Leandro M. C. Pinto and Paola Quaino and Mauricio D. Arce and Elizabeth Santos and Wolfgang Schmickler, CHEMPHYSCHEM, 15, 2003-2009 (2014). (DOI: 10.1002/cphc.201400051) abstract

Influence of Contact-Line Curvature on the Evaporation of Nanodroplets from Solid Substrates, Jianguo Zhang and Frederic Leroy and Florian Mueller-Plathe, PHYSICAL REVIEW LETTERS, 113, 046101 (2014). (DOI: 10.1103/PhysRevLett.113.046101) abstract

Scattering of flexural acoustic phonons at grain boundaries in graphene, Edit E. Helgee and Andreas Isacsson, PHYSICAL REVIEW B, 90, 045416 (2014). (DOI: 10.1103/PhysRevB.90.045416) abstract

Simulating particle collisions in homogeneous turbulence with kinematic simulation - A validation study, Daniel W. Meyer and Maximilian L. Eggersdorfer, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 454, 57-64 (2014). (DOI: 10.1016/j.colsurfa.2014.04.010) abstract

Proton Transport under External Applied Voltage, Zhen Cao and Revati Kumar and Yuxing Peng and Gregory A. Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 8090-8098 (2014). (DOI: 10.1021/jp501130m) abstract

How Short Is Too Short for the Interactions of a Water Potential? Exploring the Parameter Space of a Coarse-Grained Water Model Using Uncertainty Quantification, Liam C. Jacobson and Robert M. Kirby and Valeria Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 8190-8202 (2014). (DOI: 10.1021/jp5012928) abstract

Molecular Dynamics Investigation of the Vibrational Spectroscopy of Isolated Water in an Ionic Liquid, Z. L. Terranova and S. A. Corcelli, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 8264-8272 (2014). (DOI: 10.1021/jp501631m) abstract

Thermodynamics and Intrinsic Structure of the Al-Pb Liquid-Liquid Interface: A Molecular Dynamics Simulation Study, Yang Yang and Brian B. Laird, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 8373-8380 (2014). (DOI: 10.1021/jp5019313) abstract

Chemical and Hydrodynamic Mechanisms for Long-Term Geological Carbon Storage, Susan J. Altman and Behdad Aminzadeh and Matthew T. Balhoff and Philip C. Bennett and Steven L. Bryant and M. Bayani Cardenas and Kuldeep Chaudhary and Randall T. Cygan and Wen Deng and Thomas Dewers and David A. DiCarlo and Peter Eichhubl and Marc A. Hesse and Chun Huh and Edward N. Matteo and Yashar Mehmani and Craig M. Tenney and Hongkyu Yoon, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 15103-15113 (2014). (DOI: 10.1021/jp5006764) abstract

Heat transport across a SiGe nanowire axial junction: Interface thermal resistance and thermal rectification, Riccardo Rurali and Xavier Cartoixa and Luciano Colombo, PHYSICAL REVIEW B, 90, 041408 (2014). (DOI: 10.1103/PhysRevB.90.041408) abstract

Coarse Graining and Localized Plasticity between Sliding Nanocrystalline Metals, Pedro A. Romero and Tommi T. Jaervi and Nils Beckmann and Matous Mrovec and Michael Moseler, PHYSICAL REVIEW LETTERS, 113, 036101 (2014). (DOI: 10.1103/PhysRevLett.113.036101) abstract

Thermal conductivity and heat transport properties of graphene nanoribbons, S. J. Mahdizadeh and Elaheh K. Goharshadi, JOURNAL OF NANOPARTICLE RESEARCH, 16, 2553 (2014). (DOI: 10.1007/s11051-014-2553-5) abstract

Conformational Mechanism for the Stability of Microtubule-Kinetochore Attachments, Zsolt Bertalan and Caterina A. M. La Porta and Helder Maiato and Stefano Zapperi, BIOPHYSICAL JOURNAL, 107, 289-300 (2014). (DOI: 10.1016/j.bpj.2014.06.004) abstract

Propensity to Form Amyloid Fibrils Is Encoded as Excitations in the Free Energy Landscape of Monomeric Proteins, Pavel I. Zhuravlev and Govardhan Reddy and John E. Straub and D. Thirumalai, JOURNAL OF MOLECULAR BIOLOGY, 426, 2653-2666 (2014). (DOI: 10.1016/j.jmb.2014.05.007) abstract

Switchable Friction Using Contacts of Stimulus-Responsive and Nonresponding Swollen Polymer Brushes, Sissi de Beer, LANGMUIR, 30, 8085-8090 (2014). (DOI: 10.1021/la5013473) abstract

Molecular dynamics simulations of edge cracks in copper and aluminum single crystals, C. B. Cui and H. G. Beom, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 609, 102-109 (2014). (DOI: 10.1016/j.msea.2014.04.101) abstract

Atomistic modeling of the crack-void interaction in alpha-Fe, Tianxiang Liu and Sebastien Groh, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 609, 255-265 (2014). (DOI: 10.1016/j.msea.2014.05.005) abstract

Can a carbon nano-coating resist metallic phase transformation in silicon substrate during nanoimpact?, Saurav Goel and Anupam Agrawal and Nadimul Haque Faisal, WEAR, 315, 38-41 (2014). (DOI: 10.1016/j.wear.2014.03.009) abstract

Ablation of a nanostructured metal surface by ultrashort X-ray pulses, Yudi Rosandi and Herbert M. Urbassek, APPLIED SURFACE SCIENCE, 307, 142-145 (2014). (DOI: 10.1016/j.apsusc.2014.03.193) abstract

The mechanical properties of a nanoglass/metallic glass/nanoglass sandwich structure, Z. D. Sha and L. C. He and Q. X. Pei and Z. S. Liu and Y. W. Zhang and T. J. Wang, SCRIPTA MATERIALIA, 83, 37-40 (2014). (DOI: 10.1016/j.scriptamat.2014.04.009) abstract

Thermal transport along Bi2Te3 topological insulator nanowires, ChenXi Yu and Gang Zhang and Lian-Mao Peng and Wenhui Duan and Yong-Wei Zhang, APPLIED PHYSICS LETTERS, 105, 023903 (2014). (DOI: 10.1063/1.4890846) abstract

Water electrolyte transport through corrugated carbon nanopores, A. Moghimi Kheirabadi and A. Moosavi, PHYSICAL REVIEW E, 90, 012304 (2014). (DOI: 10.1103/PhysRevE.90.012304) abstract

Enhanced thermoelectric performance of a quintuple layer of Bi2Te3, J. Zhang and H. J. Liu and L. Cheng and J. Wei and J. Shi and X. F. Tang and C. Uher, JOURNAL OF APPLIED PHYSICS, 116, 023706 (2014). (DOI: 10.1063/1.4889921) abstract

Investigations of the Intermolecular Forces between RDX and Polyethylene by Force-Distance Spectroscopy and Molecular Dynamics Simulations, D. E. Taylor and K. E. Strawhecker and E. R. Shanholtz and D. C. Sorescu and R. C. Sausa, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 5083-5097 (2014). (DOI: 10.1021/jp5039317) abstract

Substrate Curvature Gradient Drives Rapid Droplet Motion, Cunjing Lv and Chao Chen and Yin-Chuan Chuang and Fan-Gang Tseng and Yajun Yin and Francois Grey and Quanshui Zheng, PHYSICAL REVIEW LETTERS, 113, 026101 (2014). (DOI: 10.1103/PhysRevLett.113.026101) abstract

Nanoindentation of polysilicon and single crystal silicon: Molecular dynamics simulation and experimental validation, Saurav Goel and Nadimul Haque Faisal and Xichun Luo and Jiwang Yan and Anupam Agrawal, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 275304 (2014). (DOI: 10.1088/0022-3727/47/27/275304) abstract

Gas Membrane Selectivity Enabled by Zeolitic lmidazolate Framework Electrostatics, Keith G. Ray and David L. Olmsted and Jessica M. R. Burton and Yao Houndonougbo and Brian B. Laird and Mark Asta, CHEMISTRY OF MATERIALS, 26, 3976-3985 (2014). (DOI: 10.1021/cm5015477) abstract

Effect of point and grain boundary defects on the mechanical behavior of monolayer MoS2 under tension via atomistic simulations, Khanh Q. Dang and Douglas E. Spearot, JOURNAL OF APPLIED PHYSICS, 116, 013508 (2014). (DOI: 10.1063/1.4886183) abstract

Phonon scattering and thermal conductivity of pillared graphene structures with carbon nanotube-graphene intramolecular junctions, Jungkyu Park and Vikas Prakash, JOURNAL OF APPLIED PHYSICS, 116, 014303 (2014). (DOI: 10.1063/1.4885055) abstract

Thermal resistance at an interface between a crystal and its melt, Zhi Liang and William J. Evans and Pawel Keblinski, JOURNAL OF CHEMICAL PHYSICS, 141, 014706 (2014). (DOI: 10.1063/1.4885849) abstract

Molecular dynamics simulations of CO2 reduction on Cu(111) and Cu/ZnO(10 (1)over-bar 0) using charge optimized many body potentials, Tao Liang and Yu-Ting Cheng and Xiaowa Nie and Wenjia Luo and Aravind Asthagiri and Michael J. Janik and Evan Andrews and John Flake and Susan B. Sinnott, CATALYSIS COMMUNICATIONS, 52, 84-87 (2014). (DOI: 10.1016/j.catcom.2013.11.033) abstract

Columnar Growth of BiFeO3 Films Prepared by Magnetic-field-assisted Pulsed Laser Deposition, T. Kanashima and J. M. Park and D. Ricinschi and M. Okuyama, FERROELECTRICS, 466, 63-73 (2014). (DOI: 10.1080/00150193.2014.894869) abstract

Biomarker Binding on an Antibody-Functionalized Biosensor Surface: The Influence of Surface Properties, Electric Field, and Coating Density, Yihua Zhou and Walter Hu and Bei Peng and Yaling Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 14586-14594 (2014). (DOI: 10.1021/jp501885p) abstract

A charge optimized many-body potential for titanium nitride (TiN), Y-T Cheng and T. Liang and J. A. Martinez and S. R. Phillpot and S. B. Sinnott, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 265004 (2014). (DOI: 10.1088/0953-8984/26/26/265004) abstract

Atomistic modeling of strain-controlled cyclic loading in TiAl crystalline nanowire, Vijay Kumar Sutrakar, JOURNAL OF PHYSICS- CONDENSED MATTER, 26, 265003 (2014). (DOI: 10.1088/0953-8984/26/26/265003) abstract

Visco-elastic fluid simulations of coherent structures in strongly coupled dusty plasma medium, Vikram Singh Dharodi and Sanat Kumar Tiwari and Amita Das, PHYSICS OF PLASMAS, 21, 073705 (2014). (DOI: 10.1063/1.4888882) abstract

Structural characterization of amorphous materials applied to low-k organosilicate materials, Alexandra Cooper Raymunt and Paulette Clancy, THIN SOLID FILMS, 562, 411-422 (2014). (DOI: 10.1016/j.tsf.2014.03.040) abstract

Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: The role of the potential, M. Bauchy, JOURNAL OF CHEMICAL PHYSICS, 141, 024507 (2014). (DOI: 10.1063/1.4886421) abstract

Liquid-state polaron theory of the hydrated electron revisited, James P. Donley and David R. Heine and Caleb A. Tormey and David T. Wu, JOURNAL OF CHEMICAL PHYSICS, 141, 024504 (2014). (DOI: 10.1063/1.4886195) abstract

Adapting SAFT-gamma perturbation theory to site-based molecular dynamics simulation. II. Confined fluids and vapor-liquid interfaces, Ahmadreza F. Ghobadi and J. Richard Elliott, JOURNAL OF CHEMICAL PHYSICS, 141, 024708 (2014). (DOI: 10.1063/1.4886398) abstract

The effect of substrate on thermodynamic and kinetic anisotropies in atomic thin films, Amir Haji-Akbari and Pablo G. Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 141, 024506 (2014). (DOI: 10.1063/1.4885365) abstract

E-science infrastructures for molecular modeling and parametrization, Ning Shen and Ye Fan and Sudhakar Pamidighantam, JOURNAL OF COMPUTATIONAL SCIENCE, 5, 576-589 (2014). (DOI: 10.1016/j.jocs.2014.01.005) abstract

Low-density three-dimensional foam using self-reinforced hybrid two- dimensional atomic layers, Soumya Vinod and Chandra Sekhar Tiwary and Pedro Alves da Silva Autreto and Jaime Taha-Tijerina and Sehmus Ozden and Alin Cristian Chipara and Robert Vajtai and Douglas S. Galvao and Tharangattu N. Narayanan and Pulickel M. Ajayan, NATURE COMMUNICATIONS, 5, 4541 (2014). (DOI: 10.1038/ncomms5541) abstract

The critical power to maintain thermally stable molecular junctions, Yanlei Wang and Zhiping Xu, NATURE COMMUNICATIONS, 5, 4297 (2014). (DOI: 10.1038/ncomms5297) abstract

Atomic-Scale Wear of Amorphous Hydrogenated Carbon during Intermittent Contact: A Combined Study Using Experiment, Simulation, and Theory, Vahid Vahdat and Kathleen E. Ryan and Pamela L. Keating and Yijie Jiang and Shashishekar P. Adiga and J. David Schal and Kevin T. Turner and Judith A. Harrison and Robert W. Carpick, ACS NANO, 8, 7027-7040 (2014). (DOI: 10.1021/nn501896e) abstract

Salt Effect on Osmotic Pressure of Polyelectrolyte Solutions: Simulation Study, Jan-Michael Y. Carrillo and Andrey V. Dobrynin, POLYMERS, 6, 1897-1913 (2014). (DOI: 10.3390/polym6071897) abstract

Strength and Toughness of Graphdiyne/Copper Nanocomposites, Ruth E. Roman and Steven W. Cranford, ADVANCED ENGINEERING MATERIALS, 16, 862-871 (2014). (DOI: 10.1002/adem.201400160) abstract

Influence of Homogeneous Electric Field on the Structure and Growth of Ice, Zhang Xiang-Xiong and Chen Min, ACTA PHYSICO-CHIMICA SINICA, 30, 1208-1214 (2014). (DOI: 10.3866/PKU.WHXB201405095) abstract

Role of Intrafibrillar Collagen Mineralization in Defining the Compressive Properties of Nascent Bone, Arun K. Nair and Alfonso Gautieri and Markus J. Buehler, BIOMACROMOLECULES, 15, 2494-2500 (2014). (DOI: 10.1021/bm5003416) abstract

Multiscale Reactive Molecular Dynamics for Absolute pK(a) Predictions and Amino Acid Deprotonation, J. Gard Nelson and Yuxing Peng and Daniel W. Silverstein and Jessica M. J. Swanson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 2729-2737 (2014). (DOI: 10.1021/ct500250f) abstract

Dissipative particle dynamics simulation of dilute polymer solutions- Inertial effects and hydrodynamic interactions, Tongyang Zhao and Xiaogong Wang and Lei Jiang and Ronald G. Larson, JOURNAL OF RHEOLOGY, 58, 1039-1058 (2014). (DOI: 10.1122/1.4883745) abstract

Unzipping Carbon Nanotubes at High Impact, Sehmus Ozden and Pedro A. S. Autreto and Chandra Sekhar Tiwary and Suman Khatiwada and Leonardo Machado and Douglas S. Galvao and Robert Vajtai and Enrique V. Barrera and Pulickel M. Ajayan, NANO LETTERS, 14, 4131-4137 (2014). (DOI: 10.1021/nl501753n) abstract

Effect of vacancies and interstitials in the dumbbell configuration on the shear modulus and vibrational density of states of copper, R. A. Konchakov and V. A. Khonik, PHYSICS OF THE SOLID STATE, 56, 1368-1373 (2014). (DOI: 10.1134/S1063783414070208) abstract

Energies of formation and structures of point defects at tilt grain boundaries in molybdenum, I. I. Novoselov and A. Yu. Kuksin and A. V. Yanilkin, PHYSICS OF THE SOLID STATE, 56, 1401-1407 (2014). (DOI: 10.1134/S1063783414070282) abstract

Evaluation of repeated single-point diamond turning on the deformation behavior of monocrystalline silicon via molecular dynamic simulations, Lin Zhang and Hongwei Zhao and Yihan Yang and Hu Huang and Zhichao Ma and Mingkun Shao, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 116, 141-150 (2014). (DOI: 10.1007/s00339-014-8243-4) abstract

Calibration and validation of coarse-grained models of atomic systems: application to semiconductor manufacturing, Kathryn Farrell and J. Tinsley Oden, COMPUTATIONAL MECHANICS, 54, 3-19 (2014). (DOI: 10.1007/s00466-014-1028-y) abstract

Young's modulus prediction of hexagonal nanosheets and nanotubes based on dimensional analysis and atomistic simulations, Minh-Quy Le, MECCANICA, 49, 1709-1719 (2014). (DOI: 10.1007/s11012-014-9976-z) abstract

Influences of triple junctions on stress-assisted grain boundary motion in nanocrystalline materials, Mohammad Aramfard and Chuang Deng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 055012 (2014). (DOI: 10.1088/0965-0393/22/5/055012) abstract

EON: software for long time simulations of atomic scale systems, Samuel T. Chill and Matthew Welborn and Rye Terrell and Liang Zhang and Jean-Claude Berthet and Andreas Pedersen and Hannes Jonsson and Graeme Henkelman, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 055002 (2014). (DOI: 10.1088/0965-0393/22/5/055002) abstract

On the accurate description of uranium metallic phases: a MEAM interatomic potential approach, J. R. Fernandez and M. I. Pascuet, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 055019 (2014). (DOI: 10.1088/0965-0393/22/5/055019) abstract

Molecular dynamics simulations of grain boundary mobility in Al, Cu and gamma-Fe using a symmetrical driving force, F. Ulomek and V. Mohles, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 055011 (2014). (DOI: 10.1088/0965-0393/22/5/055011) abstract

Response of the Al Sigma 5 < 001 > 310 Symmetric Tilt Grain Boundary to the Shear Deformation Simulated by Molecular Dynamics, Kuiyu Cheng and Cheng Lu and Kiet Tieu, SCIENCE OF ADVANCED MATERIALS, 6, 1322-1329 (2014). (DOI: 10.1166/sam.2014.1808) abstract

Tensile Properties of Si Nanowires with Faulted Stacking Layers, Haifei Zhan and Yuantong Gu and Cheng Yan and Prasad K. D. V. Yarlagadda, SCIENCE OF ADVANCED MATERIALS, 6, 1489-1492 (2014). (DOI: 10.1166/sam.2014.1800) abstract

Atomistic Simulation of Interfacial Behaviour in Graphene-Polymer Nanocomposite, Mingchao Wang and Cheng Yan, SCIENCE OF ADVANCED MATERIALS, 6, 1501-1505 (2014). (DOI: 10.1166/sam.2014.1810) abstract

Stability and amorphization of Cu-Nb interfaces during severe plastic deformation: Molecular dynamics simulations of simple shear, J. Zhou and R. S. Averback and P. Bellon, ACTA MATERIALIA, 73, 116-127 (2014). (DOI: 10.1016/j.actamat.2014.03.055) abstract

Atomic-scale analysis of liquid-gallium embrittlement of aluminum grain boundaries, M. Rajagopalan and M. A. Bhatia and M. A. Tschopp and D. J. Srolovitz and K. N. Solanki, ACTA MATERIALIA, 73, 312-325 (2014). (DOI: 10.1016/j.actamat.2014.04.011) abstract

The Flexible Rare Event Sampling Harness System (FRESHS), Kai Kratzer and Joshua T. Berryman and Aaron Taudt and Johannes Zeman and Axel Arnold, COMPUTER PHYSICS COMMUNICATIONS, 185, 1875-1885 (2014). (DOI: 10.1016/j.cpc.2014.03.013) abstract

Parallel implementation of isothermal and isoenergetic Dissipative Particle Dynamics using Shardlow-like splitting algorithms, James P. Larentzos and John K. Brennan and Joshua D. Moore and Martin Lisal and William D. Mattson, COMPUTER PHYSICS COMMUNICATIONS, 185, 1987-1998 (2014). (DOI: 10.1016/j.cpc.2014.03.029) abstract

A simulation approach to study photo-degradation processes of polymeric coatings, Hesam Makki and Koen. N. S. Adema and Elias A. J. F. Peters and Jozua Laven and Leendert G. J. van der Ven and Rolf A. T. M. van Benthem and Gijsbertus de With, POLYMER DEGRADATION AND STABILITY, 105, 68-79 (2014). (DOI: 10.1016/j.polymdegradstab.2014.03.040) abstract

Multiscale simulation reveals a multifaceted mechanism of proton permeation through the influenza A M2 proton channel, Ruibin Liang and Hui Li and Jessica M. J. Swanson and Gregory A. Voth, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 111, 9396-9401 (2014). (DOI: 10.1073/pnas.1401997111) abstract

Studies on the effect of curvature on the surface properties of nanodrops, Anjan R. Nair and Sarith P. Sathian, JOURNAL OF MOLECULAR LIQUIDS, 195, 248-254 (2014). (DOI: 10.1016/j.molliq.2014.02.030) abstract

Orientation-dependent response of defective Tantalum single crystals, Diego Tramontina and Carlos Ruestes and Yizhe Tang and Eduardo Bringa, COMPUTATIONAL MATERIALS SCIENCE, 90, 82-88 (2014). (DOI: 10.1016/j.commatsci.2014.03.069) abstract

Simulations of bcc tantalum screw dislocations: Why classical inter- atomic potentials predict 112 slip, Lucas M. Hale and Jonathan A. Zimmerman and Christopher R. Weinberger, COMPUTATIONAL MATERIALS SCIENCE, 90, 106-115 (2014). (DOI: 10.1016/j.commatsci.2014.03.064) abstract

Ionic motion during field-assisted oxidation of aluminium studied by molecular dynamics simulations, Astrid Gubbels-Elzas and Barend J. Thijsse, COMPUTATIONAL MATERIALS SCIENCE, 90, 196-202 (2014). (DOI: 10.1016/j.commatsci.2014.03.062) abstract

Nanoindentation and nanoscratching of iron: Atomistic simulation of dislocation generation and reactions, Yu Gao and Carlos J. Ruestes and Herbert M. Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 90, 232-240 (2014). (DOI: 10.1016/j.commatsci.2014.04.027) abstract

Defects controlled wrinkling and topological design in graphene, Teng Zhang and Xiaoyan Li and Huajian Gao, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 67, 2-13 (2014). (DOI: 10.1016/j.jmps.2014.02.005) abstract

Radiation effects on the D to G Raman intensities of carbon nanotubes, Assel Aitkaliyeva and Michael S. Martin and Tres A. Harriman and Daniel S. Hildebrand and Don A. Lucca and Jing Wang and Di Chen and Lin Shao, PHYSICAL REVIEW B, 89, 235437 (2014). (DOI: 10.1103/PhysRevB.89.235437) abstract

First-principles study of multicontrol graphene doping using light- switching molecules, J. P. Trinastic and Hai-Ping Cheng, PHYSICAL REVIEW B, 89, 245447 (2014). (DOI: 10.1103/PhysRevB.89.245447) abstract

Freezing of Lennard-Jones fluid on a patterned substrate, Huijun Zhang and Shuming Peng and Li Mao and Xiaosong Zhou and Jianhua Liang and Chubin Wan and Jian Zheng and Xin Ju, PHYSICAL REVIEW E, 89, 062410 (2014). (DOI: 10.1103/PhysRevE.89.062410) abstract

Molecular dynamics simulation of Cu-Zr-Al metallic-glass films under indentation, Yun-Che Wang and Chun-Yi Wu, THIN SOLID FILMS, 561, 114-119 (2014). (DOI: 10.1016/j.tsf.2013.05.168) abstract

Efficient 3D kinetic monte carlo method for modeling of molecular structure and dynamics, Mikhail Panshenskov and Ilia A. Solov'yov and Andrey V. Solov'yov, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 1317-1329 (2014). (DOI: 10.1002/jcc.23613) abstract

Adapted solute drag model for impurity-controlled grain boundary motion, Hao Sun and Chuang Deng, JOURNAL OF MATERIALS RESEARCH, 29, 1369-1375 (2014). (DOI: 10.1557/jmr.2014.136) abstract

Three-body interactions in complex fluids: Virial coefficients from simulation finite-size effects, Douglas J. Ashton and Nigel B. Wilding, JOURNAL OF CHEMICAL PHYSICS, 140, 244118 (2014). (DOI: 10.1063/1.4883718) abstract

Adsorption and diffusion of colloidal Au nanoparticles at a liquid- vapor interface, Nitun N. Poddar and Jacques G. Amar, JOURNAL OF CHEMICAL PHYSICS, 140, 244702 (2014). (DOI: 10.1063/1.4884022) abstract

In-silico investigation of Rayleigh instability in ultra-thin copper nanowire in premelting regime, Amlan Dutta and Swastika Chatterjee and A. K. Raychaudhuri and Amitava Moitra and T. Saha-Dasgupta, JOURNAL OF APPLIED PHYSICS, 115, 244303 (2014). (DOI: 10.1063/1.4885044) abstract

Development of AMOEBA Force Field for 1,3-Dimethylimidazolium Based Ionic Liquids, Oleg N. Starovoytov and Hedieh Torabifard and G. Andres Cisneros, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 7156-7166 (2014). (DOI: 10.1021/jp503347f) abstract

Why are some Interfaces in Materials Stronger than others?, S. J. Fensin and E. K. Cerreta and G. T. Gray III and S. M. Valone, SCIENTIFIC REPORTS, 4, 5461 (2014). (DOI: 10.1038/srep05461) abstract

Characterization of sheared colloidal aggregation using Langevin dynamics simulation, Sergiy Markutsya and Rodney O. Fox and Shankar Subramaniam, PHYSICAL REVIEW E, 89, 062312 (2014). (DOI: 10.1103/PhysRevE.89.062312) abstract

Starlike polymer brushes in Theta-solvent, Chan-Fei Su and Wei Cui and Holger Merlitz and Chen-Xu Wu and Jens-Uwe Sommer, POLYMER, 55, 3254-3260 (2014). (DOI: 10.1016/j.polymer.2014.05.039) abstract

Grafted Polyrotaxanes: Scaling Theory and Molecular Dynamics Simulations, Holger Merlitz and Wei Cui and Chan-Fei Su and Chen-Xu Wu and Jens-Uwe Sommer, MACROMOLECULES, 47, 4110-4117 (2014). (DOI: 10.1021/ma500032a) abstract

Striking role of non-bridging oxygen on glass transition temperature of calcium aluminosilicate glass-formers, M. Bouhadja and N. Jakse and A. Pasturel, JOURNAL OF CHEMICAL PHYSICS, 140, 234507 (2014). (DOI: 10.1063/1.4882283) abstract

Structural heterogeneities at the origin of acoustic and transport anomalies in glycerol glass-former, Remi Busselez and Thomas Pezeril and Vitalyi E. Gusev, JOURNAL OF CHEMICAL PHYSICS, 140, 234505 (2014). (DOI: 10.1063/1.4883504) abstract

Extension and evaluation of the multilevel summation method for fast long-range electrostatics calculations, Stan G. Moore and Paul S. Crozier, JOURNAL OF CHEMICAL PHYSICS, 140, 234112 (2014). (DOI: 10.1063/1.4883695) abstract

How to remove the spurious resonances from ring polymer molecular dynamics, Mariana Rossi and Michele Ceriotti and David E. Manolopoulos, JOURNAL OF CHEMICAL PHYSICS, 140, 234116 (2014). (DOI: 10.1063/1.4883861) abstract

Integral equation theory for atactic polystyrene nanocomposite melts with a multi-site model, Qinzhi Xu and Lan Chen, JOURNAL OF CHEMICAL PHYSICS, 140, 234901 (2014). (DOI: 10.1063/1.4882355) abstract

Role of the mesoscale in migration kinetics of flat grain boundaries, C. P. Race and J. von Pezold and J. Neugebauer, PHYSICAL REVIEW B, 89, 214110 (2014). (DOI: 10.1103/PhysRevB.89.214110) abstract

Graphene Sculpturene Nanopores for DNA Nucleobase Sensing, Hatef Sadeghi and L. Algaragholy and T. Pope and S. Bailey and D. Visontai and D. Manrique and J. Ferrer and V. Garcia-Suarez and Sara Sangtarash and Colin J. Lambert, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 6908-6914 (2014). (DOI: 10.1021/jp5034917) abstract

Molecular Dynamics Simulation Study of a Polysulfone-Based Anion Exchange Membrane in Comparison with the Proton Exchange Membrane, Kyung Won Han and Kwan Ho Ko and Khaldoon Abu-Hakmeh and Chulsung Bae and Young Jun Sohn and Seung Soon Jang, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 12577-12587 (2014). (DOI: 10.1021/jp412473j) abstract

Structural Arrangements of Isomorphic Substitutions in Smectites: Molecular Simulation of the Swelling Properties, Inter layer Structure, and Dynamics of Hydrated Cs-Montmorillonite Revisited with New Clay Models, Brice F. Ngouana W and Andrey G. Kalinichev, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 12758-12773 (2014). (DOI: 10.1021/jp500538z) abstract

Coarse-Grain Model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials, John K. Brennan and Martin Lisal and Joshua D. Moore and Sergei Izvekov and Igor V. Schweigert and James P. Larentzos, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 2144-2149 (2014). (DOI: 10.1021/jz500756s) abstract

Sublattice parallel replica dynamics, Enrique Martinez and Blas P. Uberuaga and Arthur F. Voter, PHYSICAL REVIEW E, 89, 063308 (2014). (DOI: 10.1103/PhysRevE.89.063308) abstract

The effect of deposition energy of energetic atoms on the growth and structure of ultrathin amorphous carbon films studied by molecular dynamics simulations, N. Wang and K. Komvopoulos, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 245303 (2014). (DOI: 10.1088/0022-3727/47/24/245303) abstract

An informatics based analysis of the impact of isotope substitution on phonon modes in graphene, Scott Broderick and Upamanyu Ray and Srikant Srinivasan and Krishna Rajan and Ganesh Balasubramanian, APPLIED PHYSICS LETTERS, 104, 243110 (2014). (DOI: 10.1063/1.4884201) abstract

Thermal transport in folded zigzag and armchair graphene nanoribbons, Huisheng Zhang and Tong Zhou and Guofeng Xie and Juexian Cao and Zhongqin Yang, APPLIED PHYSICS LETTERS, 104, 241908 (2014). (DOI: 10.1063/1.4884278) abstract

A metric to gauge local distortion in metallic glasses and supercooled liquids, Chen Wu and Nikos Ch. Karayiannis and Manuel Laso and Dongdong Qu and Qiang Luo and Jun Shen, ACTA MATERIALIA, 72, 229-238 (2014). (DOI: 10.1016/j.actamat.2014.03.046) abstract

Transport characteristics of water molecules in carbon nanotubes investigated by using molecular dynamics simulation, V. Vijayaraghavan and C. H. Wong, COMPUTATIONAL MATERIALS SCIENCE, 89, 36-44 (2014). (DOI: 10.1016/j.commatsci.2014.03.025) abstract

Melting of crystalline silicon thin films, Hang T. T. Nguyen and Vo Van Hoang and Le Nguyen Tue Minh, COMPUTATIONAL MATERIALS SCIENCE, 89, 97-101 (2014). (DOI: 10.1016/j.commatsci.2014.03.039) abstract

Solid solution strengthening and softening due to collective nanocrystalline deformation physics, Timothy J. Rupert, SCRIPTA MATERIALIA, 81, 44-47 (2014). (DOI: 10.1016/j.scriptamat.2014.03.006) abstract

A kinematic study of energy barriers for crack formation in graphene tilt boundaries, Matthew Daly and Chandra Veer Singh, JOURNAL OF APPLIED PHYSICS, 115, 223513 (2014). (DOI: 10.1063/1.4883190) abstract

Twinnability of hcp metals at the nanoscale, Ya-Fang Guo and Shuang Xu and Xiao-Zhi Tang and Yue-Sheng Wang and Sidney Yip, JOURNAL OF APPLIED PHYSICS, 115, 224902 (2014). (DOI: 10.1063/1.4881756) abstract

Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion, Timothy C. Moore and Christopher R. Iacovella and Clare McCabe, JOURNAL OF CHEMICAL PHYSICS, 140, 224104 (2014). (DOI: 10.1063/1.4880555) abstract

Reorientation of a dipolar monolayer and dipolar solvent, Taeil Yi and Seth Lichter, PHYSICAL REVIEW E, 89, 062404 (2014). (DOI: 10.1103/PhysRevE.89.062404) abstract

Nanoscale Structure of Cement: Viewpoint of Rigidity Theory, Mathieu Bauchy and Mohammad Javad Abdolhosseini Qomi and Christophe Bichara and Franz-Joseph Ulm and Roland J. M. Pellenq, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 12485-12493 (2014). (DOI: 10.1021/jp502550z) abstract

Thermal Conduction Across Graphene Cross-Linkers, Xiangjun Liu and Gang Zhang and Yong-Wei Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 12541-12547 (2014). (DOI: 10.1021/jp502564e) abstract

Effect of Cation Asymmetry on the Aggregation in Aqueous 1-Alkyl,3-decylimidazolium Bromide Solutions: Molecular Dynamics Studies, Sourav Palchowdhury and B. L. Bhargava, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 6241-6249 (2014). (DOI: 10.1021/jp503301d) abstract

Refined Method for Predicting Electrochemical Windows of Ionic Liquids and Experimental Validation Studies, Yong Zhang and Chaojun Shi and Joan F. Brennecke and Edward J. Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 6250-6255 (2014). (DOI: 10.1021/jp5034257) abstract

Charged Dendrimers in Trivalent Salt Solutions under the Action of DC Electric Fields, Ashok K. Das and Pai-Yi Hsiao, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 6265-6276 (2014). (DOI: 10.1021/jp4116589) abstract

Nucleation and growth mechanisms of hcp domains in compressed iron, Wei-Wei Pang and Ping Zhang and Guang-Cai Zhang and Ai-Guo Xu and Xian- Geng Zhao, SCIENTIFIC REPORTS, 4, 5273 (2014). (DOI: 10.1038/srep05273) abstract

Structure of Dendrimer Brushes: Mean-Field Theory and MD Simulations, Wei Cui and Chan-Fei Su and Holger Merlitz and Chen-Xu Wu and Jens-Uwe Sommer, MACROMOLECULES, 47, 3645-3653 (2014). (DOI: 10.1021/ma500129h) abstract

Strengthening metal nanolaminates under shock compression through dual effect of strong and weak graphene interface, XiaoYi Liu and FengChao Wang and HengAn Wu and WenQiang Wang, APPLIED PHYSICS LETTERS, 104, 231901 (2014). (DOI: 10.1063/1.4882085) abstract

Capillary adhesion at the nanometer scale, Shengfeng Cheng and Mark O. Robbins, PHYSICAL REVIEW E, 89, 062402 (2014). (DOI: 10.1103/PhysRevE.89.062402) abstract

Order and disorder in calcium-silicate-hydrate, M. Bauchy and M. J. Abdolhosseini Qomi and F. -J. Ulm and R. J. -M. Pellenq, JOURNAL OF CHEMICAL PHYSICS, 140, 214503 (2014). (DOI: 10.1063/1.4878656) abstract

Cavitation in a metallic liquid: Homogeneous nucleation and growth of nanovoids, Y. Cai and H. A. Wu and S. N. Luo, JOURNAL OF CHEMICAL PHYSICS, 140, 214317 (2014). (DOI: 10.1063/1.4880960) abstract

Molecular dynamics simulation of electrokinetic flow of an aqueous electrolyte solution in nanochannels, Hiroaki Yoshida and Hideyuki Mizuno and Tomoyuki Kinjo and Hitoshi Washizu and Jean-Louis Barrat, JOURNAL OF CHEMICAL PHYSICS, 140, 214701 (2014). (DOI: 10.1063/1.4879547) abstract

Polyelectrolyte brushes in monovalent and multivalent salt solutions, Vijeth Sathyanarayana Guptha and Pai-Yi Hsiao, POLYMER, 55, 2900-2912 (2014). (DOI: 10.1016/j.polymer.2014.04.035) abstract

Influence of Structural Heterogeneity on Diffusion of CH4 and CO2 in Silicon Carbide-Derived Nanoporous Carbon, Amir H. Farmahini and Ali Shahtalebi and Herve Jobic and Suresh K. Bhatia, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 11784-11798 (2014). (DOI: 10.1021/jp502929k) abstract

Radiation-Induced Nucleation of Diamond from Amorphous Carbon: Effect of Hydrogen, Yanqiu Sun and Alexander G. Kvashnin and Pavel B. Sorokin and Boris I. Yakobson and W. E. Billups, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 1924-1928 (2014). (DOI: 10.1021/jz5007912) abstract

Ice Crystallization in Ultrafine Water-Salt Aerosols: Nucleation, Ice- Solution Equilibrium, and Internal Structure, Arpa Hudait and Valeria Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 8081-8093 (2014). (DOI: 10.1021/ja503311r) abstract

Understanding polyethylene surface functionalization by an atmospheric He/O-2 plasma through combined experiments and simulations, T. Dufour and J. Minnebo and S. Abou Rich and E. C. Neyts and A. Bogaerts and F. Reniers, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 224007 (2014). (DOI: 10.1088/0022-3727/47/22/224007) abstract

Molecular dynamics simulations of clusters and thin film growth in the context of plasma sputtering deposition, Lu Xie and Pascal Brault and Jean-Marc Bauchire and Anne-Lise Thomann and Larbi Bedra, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 224004 (2014). (DOI: 10.1088/0022-3727/47/22/224004) abstract

Collective nature of plasticity in mediating phase transformation under shock compression, Hongxiang Zong and Xiangdong Ding and Turab Lookman and Ju Li and Jun Sun and Ellen K. Cerreta and A. P. Escobedo and Francis L. Addessio and Curt A. Bronkhorst, PHYSICAL REVIEW B, 89, 220101 (2014). (DOI: 10.1103/PhysRevB.89.220101) abstract

Atomic diffusion across Ni50Ti50-Cu explosive welding interface: Diffusion layer thickness and atomic concentration distribution, Chen Shi-Yang and Wu Zhen-Wei and Liu Kai-Xin, CHINESE PHYSICS B, 23, 066802 (2014). (DOI: 10.1088/1674-1056/23/6/066802) abstract

Influence of Ni on Cu precipitation in Fe-Cu-Ni ternary alloy by an atomic study, Zhu Lu-Shan and Zhao Shi-Jin, CHINESE PHYSICS B, 23, 063601 (2014). (DOI: 10.1088/1674-1056/23/6/063601) abstract

Phase transition behind a shock front in polycrystalline copper, A. V. Bolesta and V. M. Fomin, DOKLADY PHYSICS, 59, 249-253 (2014). (DOI: 10.1134/S1028335814060056) abstract

Oxidation-assisted ductility of aluminium nanowires, Fatih G. Sen and Ahmet T. Alpas and Adri C. T. van Duin and Yue Qi, NATURE COMMUNICATIONS, 5, 3959 (2014). (DOI: 10.1038/ncomms4959) abstract

Encapsulation kinetics and dynamics of carbon monoxide in clathrate hydrate, Jinlong Zhu and Shiyu Du and Xiaohui Yu and Jianzhong Zhang and Hongwu Xu and Sven C. Vogel and Timothy C. Germann and Joseph S. Francisco and Fujio Izumi and Koichi Momma and Yukihiko Kawamura and Changqing Jin and Yusheng Zhao, NATURE COMMUNICATIONS, 5, 4128 (2014). (DOI: 10.1038/ncomms5128) abstract

Entropy Content During Nanometric Stick-Slip Motion, Paul Creeger and Fredy Zypman, ENTROPY, 16, 3062-3073 (2014). (DOI: 10.3390/e16063062) abstract

Folding of multi-layer graphene sheets induced by van der Waals interaction, Xian-Hong Meng and Ming Li and Zhan Kang and Jian-Liang Xiao, ACTA MECHANICA SINICA, 30, 410-417 (2014). (DOI: 10.1007/s10409-014-0062-5) abstract

On the Wrapping of Poly(phenylacetylene), Polystyrene Sulfonate and Polyvinyl Pyrrolidone Polymer Chains Around Single-walled Carbon Nanotubes Using Molecular Dynamics Simulations, S. Rouhi and Y. Alizadeh and R. Ansari, FIBERS AND POLYMERS, 15, 1123-1128 (2014). (DOI: 10.1007/s12221-014-1123-x) abstract

Wrinkling Instability of Graphene on Substrate-Supported Nanoparticles, Shuze Zhu and Teng Li, JOURNAL OF APPLIED MECHANICS- TRANSACTIONS OF THE ASME, 81, 061008 (2014). (DOI: 10.1115/1.4026638) abstract

Calculation of diffusion coefficients of defects and ions in UO2, A. Yu. Kuksin and D. E. Smirnova, PHYSICS OF THE SOLID STATE, 56, 1214-1223 (2014). (DOI: 10.1134/S1063783414060201) abstract

Structure and Disorder in Squaraine-C60 Organic Solar Cells: A Theoretical Description of Molecular Packing and Electronic Coupling at the Donor-Acceptor Interface, Yao-Tsung Fu and Demetrio A. da Silva Filho and Gjergji Sini and Abdullah M. Asiri and Saadullah Gary Aziz and Chad Risko and Jean-Luc Bredas, ADVANCED FUNCTIONAL MATERIALS, 24, 3790-3798 (2014). (DOI: 10.1002/adfm.201303941) abstract

Mechanics of collagen-hydroxyapatite model nanocomposites, Flavia Libonati and Arun K. Nair and Laura Vergani and Markus J. Buehler, MECHANICS RESEARCH COMMUNICATIONS, 58, 17-23 (2014). (DOI: 10.1016/j.mechrescom.2013.08.008) abstract

Capillary Instability in Nanowire Geometries, Timofey Frolov and W. Craig Carter and Mark Asta, NANO LETTERS, 14, 3577-3581 (2014). (DOI: 10.1021/nl501214p) abstract

Vacancy and Temperature Effects on Mechanical Properties of Single- Crystal Bulk Mg2Si: A Molecular Dynamics Study, Rui Yu and Shuyong Yang and Gang Chen and Pengcheng Zhai and Lisheng Liu, JOURNAL OF ELECTRONIC MATERIALS, 43, 1668-1673 (2014). (DOI: 10.1007/s11664-013-2825-3) abstract

Use of Molecular Dynamics Simulations to Study the Effects of Nanopores and Vacancies on the Mechanical Properties of Bi2Te3, Yao Li and Kuiyu Cai and Ben Huang and Guodong Li and Lisheng Liu and Pengcheng Zhai, JOURNAL OF ELECTRONIC MATERIALS, 43, 1824-1828 (2014). (DOI: 10.1007/s11664-013-2883-6) abstract

A multiscale approach to study the effect of chromium and nickel concentration in the hardening of iron alloys, I. N. Mastorakos and H. M. Zbib, JOURNAL OF NUCLEAR MATERIALS, 449, 101-110 (2014). (DOI: 10.1016/j.jnucmat.2014.03.005) abstract

First-principles molecular dynamics modeling of the molten fluoride salt with Cr solute, H. O. Nam and A. Bengtson and K. Vortler and S. Saha and R. Sakidja and D. Morgan, JOURNAL OF NUCLEAR MATERIALS, 449, 148-157 (2014). (DOI: 10.1016/j.jnucmat.2014.03.014) abstract

Formation and slip of pyramidal dislocations in hexagonal close-packed magnesium single crystals, Yizhe Tang and Jaafar A. El-Awady, ACTA MATERIALIA, 71, 319-332 (2014). (DOI: 10.1016/j.actamat.2014.03.022) abstract

MD simulation of nanometric cutting of copper with and without water lubrication, Chen YunHui and Han Huang and Fang FengZhou and Hu XiaoTang, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 57, 1154-1159 (2014). (DOI: 10.1007/s11431-014-5519-z) abstract

Atomistic Study on the Tensile Properties of Hexagonal AlN, BN, GaN, InN and SiC Sheets, Minh-Quy Le, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 11, 1458-1464 (2014). (DOI: 10.1166/jctn.2014.3518) abstract

Investigation of the Atomic-Scale Friction of Boron Doped Diamond Using Molecular Dynamics, Liang Wang and Bin Shen and Fanghong Sun, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 11, 1550-1555 (2014). (DOI: 10.1166/jctn.2014.3534) abstract

Calculation of the gamma/gamma ' interface free energy in the Ni-Al system by the capillary fluctuation method, Y. Mishin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 045001 (2014). (DOI: 10.1088/0965-0393/22/4/045001) abstract

Multiscale treatment of mechanical contact problems involving thin polymeric layers, Marcus G. Schmidt and Roger A. Sauer and Ahmed E. Ismail, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 045012 (2014). (DOI: 10.1088/0965-0393/22/4/045012) abstract

Molecular dynamics study of deformation and fracture in a tantalum nano-crystalline thin film, Laura Smith and Jonathan A. Zimmerman and Lucas M. Hale and Diana Farkas, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 045010 (2014). (DOI: 10.1088/0965-0393/22/4/045010) abstract

Martensitic and austenitic phase transformations in Fe-C nanowires, Binjun Wang and Emilia Sak-Saracino and Luis Sandoval and Herbert M. Urbassek, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 045003 (2014). (DOI: 10.1088/0965-0393/22/4/045003) abstract

Atomistic study of lateral contact stiffness in friction force microscopy, H. Gao and Y. Dong and A. Martini, TRIBOLOGY INTERNATIONAL, 74, 57-61 (2014). (DOI: 10.1016/j.triboint.2014.02.003) abstract

Ab initio and classical molecular dynamics simulations of N-2 desorption from TiN(001) surfaces, D. G. Sangiovanni and P. Edstrom and L. Hultman and I. Petrov and J. E. Greene and V. Chirita, SURFACE SCIENCE, 624, 25-31 (2014). (DOI: 10.1016/j.susc.2014.01.007) abstract

Atomistic and continuum modelling of temperature-dependent fracture of graphene, M. A. N. Dewapriya and R. K. N. D. Rajapakse and A. S. Phani, INTERNATIONAL JOURNAL OF FRACTURE, 187, 199-212 (2014). (DOI: 10.1007/s10704-014-9931-y) abstract

Is the failure of large-area polycrystalline graphene notch sensitive or insensitive?, Z. D. Sha and Q. X. Pei and Z. S. Liu and V. B. Shenoy and Y. W. Zhang, CARBON, 72, 200-206 (2014). (DOI: 10.1016/j.carbon.2014.02.003) abstract

Molecular-dynamics simulation of the synthesis of intermetallic Ti-Al, S. P. Kiselev and E. V. Zhirov, INTERMETALLICS, 49, 106-114 (2014). (DOI: 10.1016/j.intermet.2014.01.008) abstract

sp(3)-hybridized framework structure of group-14 elements discovered by genetic algorithm, Manh Cuong Nguyen and Xin Zhao and Cai-Zhuang Wang and Kai-Ming Ho, PHYSICAL REVIEW B, 89, 184112 (2014). (DOI: 10.1103/PhysRevB.89.184112) abstract

Melting transition of Lennard-Jones fluid in cylindrical pores, Chandan K. Das and Jayant K. Singh, JOURNAL OF CHEMICAL PHYSICS, 140, 204703 (2014). (DOI: 10.1063/1.4876077) abstract

An analytical coarse-graining method which preserves the free energy, structural correlations, and thermodynamic state of polymer melts from the atomistic to the mesoscale, J. McCarty and A. J. Clark and J. Copperman and M. G. Guenza, JOURNAL OF CHEMICAL PHYSICS, 140, 204913 (2014). (DOI: 10.1063/1.4875923) abstract

Localization and stretching of polymer chains at the junction of two surfaces, Tarak K. Patra and Jayant K. Singh, JOURNAL OF CHEMICAL PHYSICS, 140, 204909 (2014). (DOI: 10.1063/1.4878499) abstract

Physisorption of molecular hydrogen on carbon nanotube with vacant defects, Gang Sun and Jirawat Tangpanitanon and Huaze Shen and Bo Wen and Jianming Xue and Enge Wang and Limei Xu, JOURNAL OF CHEMICAL PHYSICS, 140, 204712 (2014). (DOI: 10.1063/1.4879656) abstract

Hydrogen absorption in Pd thin-films, S. Ramos de Debiaggi and E. A. Crespo and F. U. Braschi and E. M. Bringa and M. L. Ali and M. Ruda, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 39, 8590-8595 (2014). (DOI: 10.1016/j.ijhydene.2014.01.013) abstract

Simultaneous Iterative Boltzmann Inversion for Coarse-Graining of Polyurea, Vipin Agrawal and Gaurav Arya and Jay Oswald, MACROMOLECULES, 47, 3378-3389 (2014). (DOI: 10.1021/ma500320n) abstract

Influence of Rigidity and Knot Complexity on the Knotting of Confined Polymers, Peter Poier and Christos N. Likos and Richard Matthews, MACROMOLECULES, 47, 3394-3400 (2014). (DOI: 10.1021/ma5006414) abstract

Effect of interfacial structural phase transitions on the coupled motion of grain boundaries: A molecular dynamics study, T. Frolov, APPLIED PHYSICS LETTERS, 104, 211905 (2014). (DOI: 10.1063/1.4880715) abstract

Dynamic rectification in a thermal diode based on fluid-solid interfaces: Contrasting behavior of soft materials and fluids, Sohail Murad and Ishwar K. Puri, APPLIED PHYSICS LETTERS, 104, 211601 (2014). (DOI: 10.1063/1.4879833) abstract

Thermal expansion behavior of holes in graphene nanomeshes, Newton C. B. Mosterio and Alexandre F. Fonseca, PHYSICAL REVIEW B, 89, 195437 (2014). (DOI: 10.1103/PhysRevB.89.195437) abstract

Crossovers in the dynamics of supercooled liquids probed by an amorphous wall, Glen M. Hocky and Ludovic Berthier and Walter Kob and David R. Reichman, PHYSICAL REVIEW E, 89, 052311 (2014). (DOI: 10.1103/PhysRevE.89.052311) abstract

New Ab Initio Based Pair Potential for Accurate Simulation of Phase Transitions in ZnO, Shuaiwei Wang and Zhaochuan Fan and Rik S. Koster and Changming Fang and Marijn A. van Huis and Anil O. Yalcin and Frans D. Tichelaar and Henny W. Zandbergen and Thijs J. H. Vlugt, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 11050-11061 (2014). (DOI: 10.1021/jp411308z) abstract

Molecular dynamics simulation of shock induced ejection on fused silica surface, Rui Su and Meizhen Xiang and Jun Chen and Shengli Jiang and Han Wei, JOURNAL OF APPLIED PHYSICS, 115, 193508 (2014). (DOI: 10.1063/1.4876742) abstract

Computational insights of water droplet transport on graphene sheet with chemical density, Liuyang Zhang and Xianqiao Wang, JOURNAL OF APPLIED PHYSICS, 115, 194306 (2014). (DOI: 10.1063/1.4876679) abstract

Defect interactions with stepped CeO2/SrTiO3 interfaces: Implications for radiation damage evolution and fast ion conduction, Pratik P. Dholabhai and Jeffery A. Aguiar and Amit Misra and Blas P. Uberuaga, JOURNAL OF CHEMICAL PHYSICS, 140, 194701 (2014). (DOI: 10.1063/1.4876225) abstract

Coating thickness and coverage effects on the forces between silica nanoparticles in water, K. Michael Salerno and Ahmed E. Ismail and J. Matthew D. Lane and Gary S. Grest, JOURNAL OF CHEMICAL PHYSICS, 140, 194904 (2014). (DOI: 10.1063/1.4874638) abstract

'Graphenization' of 2D simple monatomic liquids, Vo Van Hoang, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 205101 (2014). (DOI: 10.1088/0953-8984/26/20/205101) abstract

Thermodynamics of the Quasi-Epitaxial Flavin Assembly around Various- Chirality Carbon Nanotubes, Roholah Sharifi and Milinda Samaraweera and Jose A. Gascon and Fotios Papadimitrakopoulos, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 7452-7463 (2014). (DOI: 10.1021/ja502714z) abstract

Atomic structure and energetics of large vacancies in graphene, J. Kotakoski and F. R. Eder and J. C. Meyer, PHYSICAL REVIEW B, 89, 201406 (2014). (DOI: 10.1103/PhysRevB.89.201406) abstract

Phonon interference and thermal conductance reduction in atomic-scale metamaterials, Haoxue Han and Lyudmila G. Potyomina and Alexandre A. Darinskii and Sebastian Volz and Yuriy A. Kosevich, PHYSICAL REVIEW B, 89, 180301 (2014). (DOI: 10.1103/PhysRevB.89.180301) abstract

Dielectric and Transport Properties of Acetonitrile at Varying Temperatures: a Molecular Dynamics Study, Mehmet Orhan, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 35, 1469-1478 (2014). (DOI: 10.5012/bkcs.2014.35.5.1469) abstract

Structural Arrangement of Water Molecules around Highly Charged Nanoparticles: Molecular Dynamics Simulation, Eunae Kim and Min Sun Yeom, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 35, 1501-1505 (2014). (DOI: 10.5012/bkcs.2014.35.5.1501) abstract

Scaling of the critical free length for progressive unfolding of self- bonded graphene, Kenny Kwan and Steven W. Cranford, APPLIED PHYSICS LETTERS, 104, 203101 (2014). (DOI: 10.1063/1.4876957) abstract

Atomic-scale modelling of elastic and failure properties of clays, Gyoergy Hantal and Laurent Brochard and Hadrien Laubie and Davoud Ebrahimi and Roland J. -M. Pellenq and Franz-Josef Ulm and Benoit Coasne, MOLECULAR PHYSICS, 112, 1294-1305 (2014). (DOI: 10.1080/00268976.2014.897393) abstract

Hydration of clays at the molecular scale: the promising perspective of classical density functional theory, Guillaume Jeanmairet and Virginie Marry and Maximilien Levesque and Benjamin Rotenberg and Daniel Borgis, MOLECULAR PHYSICS, 112, 1320-1329 (2014). (DOI: 10.1080/00268976.2014.899647) abstract

Electroless formation of silver nanoaggregates: an experimental and molecular dynamics approach, F. Gentile and M. Monteferrante and L. Chiodo and A. Toma and M. L. Coluccio and G. Ciccotti and E. Di Fabrizio, MOLECULAR PHYSICS, 112, 1375-1388 (2014). (DOI: 10.1080/00268976.2014.902518) abstract

Tension-compression asymmetry in homogeneous dislocation nucleation stress of single crystals Cu, Au, Ni and Ni3Al, Hongxian Xie and Tao Yu and Fuxing Yin, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 604, 142-147 (2014). (DOI: 10.1016/j.msea.2014.03.018) abstract

Interfacial Structures, Surface Tensions, and Contact Angles of Diiodomethane on Fluorinated Polymers, Yang Wang and David K. Sang and Zhongjie Du and Chen Zhang and Ming Tian and Jianguo Mi, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 10143-10152 (2014). (DOI: 10.1021/jp501683d) abstract

Impact of deformation faceting on 1 0 (1)over-bar 2, 1 0 (1)over-bar 1 and 1 0 (1)over-bar3 embryonic twin nucleation in hexagonal close- packed metals, Christopher D. Barrett and Haitham El Kadiri, ACTA MATERIALIA, 70, 137-161 (2014). (DOI: 10.1016/j.actamat.2014.02.018) abstract

Extraction of Site-Site Bridge Functions and Effective Pair Potentials from Simulations of Polar Molecular Liquids, Gennady N. Chuev and Ivan Vyalov and Nikolaj Georgi, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 1010-1023 (2014). (DOI: 10.1002/jcc.23586) abstract

Energy-conserving dissipative particle dynamics with temperature- dependent properties, Zhen Li and Yu-Hang Tang and Huan Lei and Bruce Caswell and George Em Karniadakis, JOURNAL OF COMPUTATIONAL PHYSICS, 265, 113-127 (2014). (DOI: 10.1016/j.jcp.2014.02.003) abstract

Distortion and flow of nematics simulated by dissipative particle dynamics, Tongyang Zhao and Xiaogong Wang, JOURNAL OF CHEMICAL PHYSICS, 140, 184902 (2014). (DOI: 10.1063/1.4873699) abstract

Effect of Carbon Nanotube Functionalization on Mechanical and Thermal Properties of Cross-Linked Epoxy-Carbon Nanotube Nanocomposites: Role of Strengthening the Interfacial Interactions, Ketan S. Khare and Fardin Khabaz and Rajesh Khare, ACS APPLIED MATERIALS & INTERFACES, 6, 6098-6110 (2014). (DOI: 10.1021/am405317x) abstract

Molecular mechanics and performance of crosslinked amorphous polymer adhesives, Max Solar and Zhao Qin and Markus J. Buehler, JOURNAL OF MATERIALS RESEARCH, 29, 1077-1085 (2014). (DOI: 10.1557/jmr.2014.82) abstract

Influence of coherent twin boundaries on three-point bending of gold nanowires, J. J. Zhang and Y. D. Yan and X. Liu and T. Sun and Y. C. Liang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 195301 (2014). (DOI: 10.1088/0022-3727/47/19/195301) abstract

Accurate Amorphous Silica Surface Models from First-Principles Thermodynamics of Surface Dehydroxylation, Christopher S. Ewing and Saurabh Bhavsar and Goetz Veser and Joseph J. McCarthy and J. Karl Johnson, LANGMUIR, 30, 5133-5141 (2014). (DOI: 10.1021/la500422p) abstract

Adhesion and Wetting of Nanoparticles on Soft Surfaces, Zhen Cao and Mark J. Stevens and Andrey V. Dobrynin, MACROMOLECULES, 47, 3203-3209 (2014). (DOI: 10.1021/ma500317q) abstract

Coarse-Graining Atactic Polystyrene and Its Analogues, Anupriya Agrawal and Dipak Aryal and Dvora Perahia and Ting Ge and Gary S. Grest, MACROMOLECULES, 47, 3210-3218 (2014). (DOI: 10.1021/ma500319v) abstract

Orientation sensitivity of focused ion beam damage in pure zirconium: direct experimental observations and molecular dynamics simulations, A. K. Revelly and N. Srinivasan and A. S. Panwar and K. V. Mani Krishna and R. Tewari and D. Srivastava and G. K. Dey and I. Samajdar, PHILOSOPHICAL MAGAZINE, 94, 1601-1621 (2014). (DOI: 10.1080/14786435.2014.892220) abstract

Introducing thermally stable inter-tube defects to assist off-axial phonon transport in carbon nanotube films, Jing Wang and Di Chen and Joseph Wallace and Jonathan Gigax and Xuemei Wang and Lin Shao, APPLIED PHYSICS LETTERS, 104, 191902 (2014). (DOI: 10.1063/1.4874624) abstract

Substrate-induced cross-plane thermal propagative modes in few-layer graphene, Yuxiang Ni and Yuriy A. Kosevich and Shiyun Xiong and Yann Chalopin and Sebastian Volz, PHYSICAL REVIEW B, 89, 205413 (2014). (DOI: 10.1103/PhysRevB.89.205413) abstract

Low thermal conductivity in ultrathin carbon nanotube (2,1), Liyan Zhu and Baowen Li, SCIENTIFIC REPORTS, 4, 4917 (2014). (DOI: 10.1038/srep04917) abstract

Kinetic Pathways To Control Hydrogen Evolution and Nanocarbon Allotrope Formation via Thermal Decomposition of Polyethylene, Sanket A. Deshmukh and Ganesh Kamath and Vilas G. Pol and Subramanian K. R. S. Sankaranarayanan, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 9706-9714 (2014). (DOI: 10.1021/jp4109317) abstract

Interactions of mobile helium clusters with surfaces and grain boundaries of plasma-exposed tungsten, Lin Hu and Karl D. Hammond and Brian D. Wirth and Dimitrios Maroudas, JOURNAL OF APPLIED PHYSICS, 115, 173512 (2014). (DOI: 10.1063/1.4874675) abstract

Effect of Coulomb screening length on nuclear "pasta" simulations, P. N. Alcain and P. A. Gimenez Molinelli and J. I. Nichols and C. O. Dorso, PHYSICAL REVIEW C, 89, 055801 (2014). (DOI: 10.1103/PhysRevC.89.055801) abstract

Carbohydrate-functionalized collagen matrices: design and characterization of a novel neoglycosylated biomaterial, Laura Russo and Alfonso Gautieri and Mario Raspanti and Francesca Taraballi and Francesco Nicotra and Simone Vesentini and Laura Cipolla, CARBOHYDRATE RESEARCH, 389, 12-17 (2014). (DOI: 10.1016/j.carres.2013.11.008) abstract

Anomalous thermomechanical properties of a self-propelled colloidal fluid, S. A. Mallory and A. Saric and C. Valeriani and A. Cacciuto, PHYSICAL REVIEW E, 89, 052303 (2014). (DOI: 10.1103/PhysRevE.89.052303) abstract

Nuclear Pore Complex Protein Sequences Determine Overall Copolymer Brush Structure and Function, David Ando and Roya Zandi and Yong Woon Kim and Michael Colvin and Michael Rexach and Ajay Gopinathan, BIOPHYSICAL JOURNAL, 106, 1997-2007 (2014). (DOI: 10.1016/j.bpj.2014.03.021) abstract

Effects of Stone-Wales and vacancy defects in atomic-scale friction on defective graphite, Xiao-Yu Sun and RunNi Wu and Re Xia and Xi-Hua Chu and Yuan-Jie Xu, APPLIED PHYSICS LETTERS, 104, 183109 (2014). (DOI: 10.1063/1.4876055) abstract

Deformation twinning and plastic recovery in Cu/Ag nanolayers under uniaxial tensile straining, Ruizhi Li and Huck Beng Chew, PHILOSOPHICAL MAGAZINE LETTERS, 94, 260-268 (2014). (DOI: 10.1080/09500839.2014.893063) abstract

Ti and N adatom descent pathways to the terrace from atop two- dimensional TiN/TiN(001) islands, D. Edstrom and D. G. Sangiovanni and L. Hultman and V. Chirita and I. Petrov and J. E. Greene, THIN SOLID FILMS, 558, 37-46 (2014). (DOI: 10.1016/j.tsf.2014.02.053) abstract

Molecular Dynamics Simulation of Combustion Front Propagation in a PETN Single Crystal, O. V. Sergeev and A. V. Yanilkin, COMBUSTION EXPLOSION AND SHOCK WAVES, 50, 323-332 (2014). (DOI: 10.1134/S0010508214030101) abstract

Molecular Dynamics Simulation of Ga Penetration along Al Grain Boundaries under a Constant Strain Rate Condition, Kayoung Yun and Ho- Seok Nam, MATERIALS TRANSACTIONS, 55, 838-841 (2014). (DOI: 10.2320/matertrans.M2013443) abstract

Method of molecular dynamics in mechanics of deformable solids, S. P. Kiselev, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 55, 470-493 (2014). (DOI: 10.1134/S0021894414030109) abstract

Equilibrium Morphologies and Force Extension Behavior for Polymers with Hydrophobic Patches: Role of Quenched Disorder, Ankur Mishra and Ajay Singh Panwar and Buddhapriya Chakrabarti, MACROMOLECULAR THEORY AND SIMULATIONS, 23, 266-278 (2014). (DOI: 10.1002/mats.201300154) abstract

Confinement enhances dispersion in nanoparticle-polymer blend films, Sivasurender Chandran and Nafisa Begam and Venkat Padmanabhan and J. K. Basu, NATURE COMMUNICATIONS, 5, 3697 (2014). (DOI: 10.1038/ncomms4697) abstract

The effects of temperature and vacancies on dynamics of crack in graphene sheet, A. Lohrasebi and M. Amini and M. Neek-Amal, AIP ADVANCES, 4, 057113 (2014). (DOI: 10.1063/1.4874296) abstract

Molecular dynamics simulations of the melting curve of NiAl alloy under pressure, Wenjin Zhang and Yufeng Peng and Zhongli Liu, AIP ADVANCES, 4, 057110 (2014). (DOI: 10.1063/1.4876515) abstract

Study on bonding phenomena of high strength aluminium alloy in nano- scale analysis, B. -H. Liu and Q. -C. Hsu, MATERIALS RESEARCH INNOVATIONS, 18 (2014). (DOI: 10.1179/1432891714Z.000000000583) abstract

Solvent-induced immiscibility of polymer brushes eliminates dissipation channels, Sissi de Beer and Edit Kutnyanszky and Peter M. Schoen and G. Julius Vancso and Martin H. Mueser, NATURE COMMUNICATIONS, 5, 3781 (2014). (DOI: 10.1038/ncomms4781) abstract

The minimal nanowire: Mechanical properties of carbyne (vol 95, 16002, 2011), A. K. Nair and S. W. Cranford and M. J. Buehler, EPL, 106, 39901 (2014). (DOI: 10.1209/0295-5075/106/39901) abstract

Enzymatic Polymerization of High Molecular Weight DNA Amphiphiles That Self-Assemble into Star-Like Micelles, Lei Tang and Vinalia Tjong and Nan Li and Yaroslava G. Yingling and Ashutosh Chilkoti and Stefan Zauscher, ADVANCED MATERIALS, 26, 3050-3054 (2014). (DOI: 10.1002/adma.201306049) abstract

Automating fault tolerance in high-performance computational biological jobs using multi-agent approaches, Blesson Varghese and Gerard Mckee and Vassil Alexandrov, COMPUTERS IN BIOLOGY AND MEDICINE, 48, 28-41 (2014). (DOI: 10.1016/j.compbiomed.2014.02.005) abstract

Surface Effects on the Electrostatic Potential Generated in a Bent Gallium Nitride Nanowire, Jin Zhang and Chengyuan Wang and Sondipon Adhikari, IEEE TRANSACTIONS ON NANOTECHNOLOGY, 13, 600-606 (2014). (DOI: 10.1109/TNANO.2014.2313837) abstract

Thermally-Active Screw Dislocations in Si Nanowires and Nanotubes, Shiyun Xiong and Jihong Ma and Sebastian Volz and Traian Dumitrica, SMALL, 10, 1756-1760 (2014). (DOI: 10.1002/smll.201302966) abstract

OpenMC: Towards Simplifying Programming for TianHe Supercomputers, Xiang-Ke Liao and Can-Qun Yang and Tao Tang and Hui-Zhan Yi and Feng Wang and Qiang Wu and Jingling Xue, JOURNAL OF COMPUTER SCIENCE AND TECHNOLOGY, 29, 532-546 (2014). (DOI: 10.1007/s11390-014-1447-4) abstract

Heat Dissipation Mechanism at Carbon Nanotube Junctions on Silicon Oxide Substrate, Liang Chen and Satish Kumar, JOURNAL OF HEAT TRANSFER- TRANSACTIONS OF THE ASME, 136, 052401 (2014). (DOI: 10.1115/1.4025436) abstract

Interatomic potential for the compound-forming Li-Pb liquid alloy, Alberto Fraile and Santiago Cuesta-Lopez and Alfredo Caro and Daniel Schwen and J. Manuel Perlado, JOURNAL OF NUCLEAR MATERIALS, 448, 103-108 (2014). (DOI: 10.1016/j.jnucmat.2014.01.037) abstract

Prediction of the transverse thermal conductivity of pitch-based carbon fibers, H. Sam Huang and Sabyasachi Ganguli and Ajit K. Roy, JOURNAL OF COMPOSITE MATERIALS, 48, 1383-1390 (2014). (DOI: 10.1177/0021998313486501) abstract

Behavior of gold nanoparticles in an experimental algal-zooplankton food chain, Kyle D. Gilroy and Svetlana Neretina and Robert W. Sanders, JOURNAL OF NANOPARTICLE RESEARCH, 16, 2414 (2014). (DOI: 10.1007/s11051-014-2414-2) abstract

Elastic Properties of Swelling Clay Particles at Finite Temperature upon Hydration, Benoit Carrier and Matthieu Vandamme and Roland J. -M. Pellenq and Henri Van Damme, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 8933-8943 (2014). (DOI: 10.1021/jp412160e) abstract

Thermomechanics of monolayer graphene: Rippling, thermal expansion and elasticity, Wei Gao and Rui Huang, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 66, 42-58 (2014). (DOI: 10.1016/j.jmps.2014.01.011) abstract

Diffusion coefficients of vacancies and interstitials along tilt grain boundaries in molybdenum, I. I. Novoselov and A. Yu. Kuksin and A. V. Yanilkin, PHYSICS OF THE SOLID STATE, 56, 1025-1032 (2014). (DOI: 10.1134/S1063783414050217) abstract

Grain boundary migration of substitutional and interstitial atoms in alpha-iron, S. M. Teus and V. F. Mazanko and J. -M. Olive and V. G. Gavriljuk, ACTA MATERIALIA, 69, 105-113 (2014). (DOI: 10.1016/j.actamat.2014.01.049) abstract

Do nanoenergetic particles remain nano-sized during combustion?, Purnendu Chakraborty and Michael R. Zachariah, COMBUSTION AND FLAME, 161, 1408-1416 (2014). (DOI: 10.1016/j.combustflame.2013.10.017) abstract

Molecular dynamics study of melting curve, entropy of fusion and solid- liquid interfacial energy of cobalt under pressure, Wen-jin Zhang and Yu-feng Peng and Zhong-li Liu, PHYSICA B-CONDENSED MATTER, 440, 33-40 (2014). (DOI: 10.1016/j.physb.2014.01.015) abstract

Evolution of icosahedral clusters during the rapid solidification of liquid TiAl alloy, Zhuo-Cheng Xie and Ting-Hong Gao and Xiao-Tian Guo and Xin-Mao Qin and Quan Xie, PHYSICA B-CONDENSED MATTER, 440, 130-137 (2014). (DOI: 10.1016/j.physb.2014.01.035) abstract

Investigations into the origins of plastic flow and strain hardening in amorphous glassy polymers, Jatin and Venkatesan Sudarkodi and Sumit Basu, INTERNATIONAL JOURNAL OF PLASTICITY, 56, 139-155 (2014). (DOI: 10.1016/j.ijplas.2013.11.007) abstract

Strain localization at dislocation channel-grain boundary intersections in irradiated stainless steel, M. D. McMurtrey and G. S. Was and B. Cui and I. Robertson and L. Smith and D. Farkas, INTERNATIONAL JOURNAL OF PLASTICITY, 56, 219-231 (2014). (DOI: 10.1016/j.ijplas.2014.01.001) abstract

Stability and Structure of Nanometer-Thin Perfluoropolyether Films Using Molecular Simulations, Taeil Yi and Uma Shantini Ramasamy and Seth Lichter and Ashlie Martini, TRIBOLOGY LETTERS, 54, 119-127 (2014). (DOI: 10.1007/s11249-014-0316-1) abstract

Influence of waviness and curliness of fibres on mechanical properties of composites, Anna Y. Matveeva and Sergey V. Pyrlin and Marta M. D. Ramos and Helmut J. Boehm and Ferrie W. J. van Hattum, COMPUTATIONAL MATERIALS SCIENCE, 87, 1-11 (2014). (DOI: 10.1016/j.commatsci.2014.01.061) abstract

Atomistic simulation of single crystal copper nanowires under tensile stress: Influence of silver impurities in the emission of dislocations, N. Amigo and G. Gutierrez and M. Ignat, COMPUTATIONAL MATERIALS SCIENCE, 87, 76-82 (2014). (DOI: 10.1016/j.commatsci.2014.02.014) abstract

Elastic, elastic-plastic properties of Ag, Cu and Ni nanowires by the bending test using molecular dynamics simulations, S. K. Deb Nath, COMPUTATIONAL MATERIALS SCIENCE, 87, 138-144 (2014). (DOI: 10.1016/j.commatsci.2014.02.013) abstract

Deformation mechanism of graphene in amorphous polyethylene: A molecular dynamics based study, R. Rahman and J. T. Foster, COMPUTATIONAL MATERIALS SCIENCE, 87, 232-240 (2014). (DOI: 10.1016/j.commatsci.2014.02.023) abstract

Interfacial thermal conductance and thermal accommodation coefficient of evaporating thin liquid films: A molecular dynamics study, Bei Peng and Weiguo He and Xiaohong Hao and Yi Chen and Yaling Liu, COMPUTATIONAL MATERIALS SCIENCE, 87, 260-266 (2014). (DOI: 10.1016/j.commatsci.2014.02.034) abstract

Influence of the dislocation core on the glide of the 1/2 < 111 >110 edge dislocation in bcc-iron: An embedded atom method study, S. M. Hafez Haghighat and J. von Pezold and C. P. Race and F. Koermann and M. Friak and J. Neugebauer and D. Raabe, COMPUTATIONAL MATERIALS SCIENCE, 87, 274-282 (2014). (DOI: 10.1016/j.commatsci.2014.02.031) abstract

The bond survival time variation of polymorphic amyloid fibrils in the mechanical insight, Myeongsang Lee and Inchul Baek and Hyun Joon Chang and Gwonchan Yoon and Sungsoo Na, CHEMICAL PHYSICS LETTERS, 600, 68-72 (2014). (DOI: 10.1016/j.cplett.2014.03.043) abstract

Molecular dynamics study of mixed alkanethiols covering a gold surface at three different arrangements, V. Vasumathi and M. Natalia and D. S. Cordeiro, CHEMICAL PHYSICS LETTERS, 600, 79-86 (2014). (DOI: 10.1016/j.cplett.2014.03.064) abstract

Extremely compliant and highly stretchable patterned graphene, Shuze Zhu and Yinjun Huang and Teng Li, APPLIED PHYSICS LETTERS, 104, 173103 (2014). (DOI: 10.1063/1.4874337) abstract

Communication: Minimum in the thermal conductivity of supercooled water: A computer simulation study, F. Bresme and J. W. Biddle and J. V. Sengers and M. A. Anisimov, JOURNAL OF CHEMICAL PHYSICS, 140, 161104 (2014). (DOI: 10.1063/1.4873167) abstract

Intermittent dynamics and logarithmic domain growth during the spinodal decomposition of a glass-forming liquid, Vincent Testard and Ludovic Berthier and Walter Kob, JOURNAL OF CHEMICAL PHYSICS, 140, 164502 (2014). (DOI: 10.1063/1.4871624) abstract

Thermal rectification in pristine-hydrogenated carbon nanotube junction: A molecular dynamics study, Kiarash Gordiz and S. Mehdi Vaez Allaei, JOURNAL OF APPLIED PHYSICS, 115, 163512 (2014). (DOI: 10.1063/1.4873124) abstract

On the notch sensitivity of CuZr nanoglass, Z. D. Sha and L. C. He and Q. X. Pei and H. Pan and Z. S. Liu and Y. W. Zhang and T. J. Wang, JOURNAL OF APPLIED PHYSICS, 115, 163507 (2014). (DOI: 10.1063/1.4873238) abstract

Force field comparison and thermodynamic property calculation of supercritical CO2 and CH4 using molecular dynamics simulations, Cassiano G. Aimoli and Edward J. Maginn and Charlles R. A. Abreu, FLUID PHASE EQUILIBRIA, 368, 80-90 (2014). (DOI: 10.1016/j.fluid.2014.02.001) abstract

Nitrogen Oxides As a Chemistry Trap in Detonating Oxygen-Rich Materials, Nir Goldman and Sorin Bastea, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 2897-2903 (2014). (DOI: 10.1021/jp501455z) abstract

Electrolyte-induced Reorganization of SDS Self-assembly on Graphene: A Molecular Simulation Study, Shuyan Liu and Bin Wu and Xiaoning Yang, ACS APPLIED MATERIALS & INTERFACES, 6, 5789-5797 (2014). (DOI: 10.1021/am5006095) abstract

Understanding Water Permeation in Graphene Oxide Membranes, Ning Wei and Xinsheng Peng and Zhiping Xu, ACS APPLIED MATERIALS & INTERFACES, 6, 5877-5883 (2014). (DOI: 10.1021/am500777b) abstract

Calculating thermal conductivity in a transient conduction regime: theory and implementation, Claudio Melis and Riccardo Dettori and Simon Vandermeulen and Luciano Colombo, EUROPEAN PHYSICAL JOURNAL B, 87, 96 (2014). (DOI: 10.1140/epjb/e2014-50119-0) abstract

Search for Organic Thermoelectric Materials with High Mobility: The Case of 2,7-Dialkyl1benzothieno3,2-b1benzothiophene Derivatives, Wen Shi and Jianming Chen and Jinyang Xi and Dong Wang and Zhigang Shuai, CHEMISTRY OF MATERIALS, 26, 2669-2677 (2014). (DOI: 10.1021/cm500429w) abstract

Analytical model for the effects of wetting on thermal boundary conductance across solid/classical liquid interfaces, Matthew E. Caplan and Ashutosh Giri and Patrick E. Hopkins, JOURNAL OF CHEMICAL PHYSICS, 140, 154701 (2014). (DOI: 10.1063/1.4870778) abstract

Mesoscale properties of clay aggregates from potential of mean force representation of interactions between nanoplatelets, Davoud Ebrahimi and Andrew J. Whittle and Roland J. -M. Pellenq, JOURNAL OF CHEMICAL PHYSICS, 140, 154309 (2014). (DOI: 10.1063/1.4870932) abstract

Strain rate dependence of twinning avalanches at high speed impact, L. Zhang and E. K. H. Salje and X. Ding and J. Sun, APPLIED PHYSICS LETTERS, 104, 162906 (2014). (DOI: 10.1063/1.4873520) abstract

MOLECULAR CHARACTERISTICS OF DISSOCIATED WATER WITH MEMORY EFFECT FROM METHANE HYDRATES, Qibin Li and Chao Liu and Xi Chen, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 28, 1450062 (2014). (DOI: 10.1142/S0217979214500623) abstract

Reduced thermal conductivity of isotope substituted carbon nanomaterials: Nanotube versus graphene nanoribbon, Upamanyu Ray and Ganesh Balasubramanian, CHEMICAL PHYSICS LETTERS, 599, 154-158 (2014). (DOI: 10.1016/j.cplett.2014.03.038) abstract

Shock waves in polycrystalline iron: Plasticity and phase transitions, Nina Gunkelmann and Eduardo M. Bringa and Diego R. Tramontina and Carlos J. Ruestes and Matthew J. Suggit and Andrew Higginbotham and Justin S. Wark and Herbert M. Urbassek, PHYSICAL REVIEW B, 89, 140102 (2014). (DOI: 10.1103/PhysRevB.89.140102) abstract

Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces, Todd R. Zeitler and Jeffery A. Greathouse and Julian D. Gale and Randall T. Cygan, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 7946-7953 (2014). (DOI: 10.1021/jp411092b) abstract

Dynamics of L-Phenylalanine Sputtering by Argon Cluster Bombardment, Christian Muecksch and Christian Anders and Hubert Gnaser and Herbert M. Urbassek, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 7962-7970 (2014). (DOI: 10.1021/jp412348t) abstract

A Large-Scale Molecular Dynamics Study of the Divacancy Defect in Graphene, Jean-Marc Leyssale and Gerard L. Vignoles, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 8200-8216 (2014). (DOI: 10.1021/jp501028n) abstract

Structural signatures of (two) characteristic dynamical temperatures in lithium metasilicate, Cristian Balbuena and Carolina Brito and Daniel A. Stariolo, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 155104 (2014). (DOI: 10.1088/0953-8984/26/15/155104) abstract

Effect of dispersion forces on the capillary-wave fluctuations of liquid surfaces, Enrique Chacon and Eva M. Fernandez and Pedro Tarazona, PHYSICAL REVIEW E, 89 (2014). (DOI: 10.1103/PhysRevE.89.042406) abstract

The effect of synthetic driving force on the atomic mechanisms associated with grain boundary motion below the interface roughening temperature, Shawn P. Coleman and Douglas E. Spearot and Stephen M. Foiles, COMPUTATIONAL MATERIALS SCIENCE, 86, 38-42 (2014). (DOI: 10.1016/j.commatsci.2014.01.022) abstract

Structural and dynamical properties of heterogeneous solid-liquid Ta-Cu interfaces: A molecular dynamics study, G. Q. Yang and J. F. Li and Q. W. Shi and L. T. Kong, COMPUTATIONAL MATERIALS SCIENCE, 86, 64-72 (2014). (DOI: 10.1016/j.commatsci.2014.01.028) abstract

The effect of interfacial imperfections on plastic deformation in nanoscale metallic multilayer composites, N. Abdolrahim and I. N. Mastorakos and S. Shao and D. F. Bahr and H. M. Zbib, COMPUTATIONAL MATERIALS SCIENCE, 86, 118-123 (2014). (DOI: 10.1016/j.commatSci.2014.01.045) abstract

Molecular dynamics simulations of brittle fracture in fcc crystalline materials in the presence of defects, Justin Petucci and Carl LeBlond and Majid Karimi, COMPUTATIONAL MATERIALS SCIENCE, 86, 130-139 (2014). (DOI: 10.1016/j.commatsci.2014.01.049) abstract

A stochastic thermostat algorithm for coarse-grained thermomechanical modeling of large-scale soft matters: Theory and application to microfilamentsl, Tong Li and YuanTong Gu, JOURNAL OF COMPUTATIONAL PHYSICS, 263, 177-184 (2014). (DOI: 10.1016/j.jcp.2014.01.021) abstract

Time-dependent elastic response to a local shear transformation in amorphous solids, F. Puosi and J. Rottler and J-L. Barrat, PHYSICAL REVIEW E, 89, 042302 (2014). (DOI: 10.1103/PhysRevE.89.042302) abstract

Thermal conductivity accumulation in amorphous silica and amorphous silicon, Jason M. Larkin and Alan J. H. McGaughey, PHYSICAL REVIEW B, 89, 144303 (2014). (DOI: 10.1103/PhysRevB.89.144303) abstract

Assembly of diblock copolymer functionalized spherical nanoparticles as a function of copolymer composition, Carla E. Estridge and Arthi Jayaraman, JOURNAL OF CHEMICAL PHYSICS, 140, 144905 (2014). (DOI: 10.1063/1.4870592) abstract

A recipe for free-energy functionals of polarizable molecular fluids, Ravishankar Sundararaman and Kendra Letchworth-Weaver and T. A. Arias, JOURNAL OF CHEMICAL PHYSICS, 140, 144504 (2014). (DOI: 10.1063/1.4870653) abstract

Quantitative in-situ scanning electron microscope pull-out experiments and molecular dynamics simulations of carbon nanotubes embedded in palladium, S. Hartmann and T. Blaudeck and O. Hoelck and S. Hermann and S. E. Schulz and T. Gessner and B. Wunderle, JOURNAL OF APPLIED PHYSICS, 115, 144301 (2014). (DOI: 10.1063/1.4870871) abstract

Molecular dynamics simulation of Coulomb explosion, melting and shock wave creation in silicon after an ionization pulse, Zhongyu Li and Di Chen and Jing Wang and Lin Shao, JOURNAL OF APPLIED PHYSICS, 115, 143507 (2014). (DOI: 10.1063/1.4869795) abstract

Phonon dispersion and thermal conductivity of nanocrystal superlattices using three-dimensional atomistic models, Mehdi B. Zanjani and Jennifer R. Lukes, JOURNAL OF APPLIED PHYSICS, 115, 143515 (2014). (DOI: 10.1063/1.4870943) abstract

Fermi-Pasta-Ulam Physics with Nanomechanical Graphene Resonators: Intrinsic Relaxation and Thermalization from Flexural Mode Coupling, Daniel Midtvedt and Alexander Croy and Andreas Isacsson and Zenan Qi and Harold S. Park, PHYSICAL REVIEW LETTERS, 112, 145503 (2014). (DOI: 10.1103/PhysRevLett.112.145503) abstract

NUCLEATION AND STABILIZATION OF CARBON-RICH STRUCTURES IN INTERSTELLAR MEDIA, N. Patra and P. Kral and H. R. Sadeghpour, ASTROPHYSICAL JOURNAL, 785, 6 (2014). (DOI: 10.1088/0004-637X/785/1/6) abstract

Coupling of Organic and Inorganic Vibrational States and Their Thermal Transport in Nanocrystal Arrays, Wee-Liat Ong and Shubhaditya Majumdar and Jonathan A. Malen and Alan J. H. McGaughey, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 7288-7295 (2014). (DOI: 10.1021/jp4120157) abstract

Melting Behavior of Aluminum Nanowires in Carbon Nanotubes, R. R. Fang and Y. Z. He and K. Zhang and H. Li, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 7622-7629 (2014). (DOI: 10.1021/jp410805q) abstract

Plastic Deformation of Semicrystalline Polyethylene under Extension, Compression, and Shear Using Molecular Dynamics Simulation, Jun Mo Kim and Rebecca Locker and Gregory C. Rutledge, MACROMOLECULES, 47, 2515-2528 (2014). (DOI: 10.1021/ma402297a) abstract

Micellar Structures in Nanoparticle-Multiblock Copolymer Complexes, Houyang Chen and Eli Ruckenstein, LANGMUIR, 30, 3723-3728 (2014). (DOI: 10.1021/la500450b) abstract

Elastic properties of graphene nanomeshes, Corinne Carpenter and Augusto M. Christmann and Lin Hu and Ioanna Fampiou and Andre R. Muniz and Ashwin Ramasubramaniam and Dimitrios Maroudas, APPLIED PHYSICS LETTERS, 104, 141911 (2014). (DOI: 10.1063/1.4871304) abstract

Models for twistable elastic polymers in Brownian dynamics, and their implementation for LAMMPS, C. A. Brackley and A. N. Morozov and D. Marenduzzo, JOURNAL OF CHEMICAL PHYSICS, 140, 135103 (2014). (DOI: 10.1063/1.4870088) abstract

Effect of charge patterns along a solid-state nanopore on polyelectrolyte translocation, H. H. Katkar and M. Muthukumar, JOURNAL OF CHEMICAL PHYSICS, 140, 135102 (2014). (DOI: 10.1063/1.4869862) abstract

Hypercrosslinked polystyrene networks: An atomistic molecular dynamics simulation combined with a mapping/reverse mapping procedure, A. A. Lazutin and M. K. Glagolev and V. V. Vasilevskaya and A. R. Khokhlov, JOURNAL OF CHEMICAL PHYSICS, 140, 134903 (2014). (DOI: 10.1063/1.4869695) abstract

Integrating Open-Source Software Applications to Build Molecular Dynamics Systems, Bruce M. Allen and Paul K. Predecki and Maciej Kumosa, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 756-764 (2014). (DOI: 10.1002/jcc.23537) abstract

Formation of Vesicles from Amphiphilic Random Copolymers in Solution: A Dissipative Particle Dynamics Simulation Study, Meiling Chen and Meng Sun and Lixiang Wang and Xiaoya Liu, JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY, 35, 494-500 (2014). (DOI: 10.1080/01932691.2013.796482) abstract

Structure and Dynamics of n-Alkanol Monolayers on a Mica Surface, Debdip Bhandary and Sandip Khan and Jayant K. Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 6809-6819 (2014). (DOI: 10.1021/jp412137w) abstract

Molecular dynamics simulation of sulphur nucleation in S-H2S system, Qibin Li and Chao Liu and Xi Chen, MOLECULAR PHYSICS, 112, 947-955 (2014). (DOI: 10.1080/00268976.2013.815373) abstract

Dynamic crack propagation in copper bicrystals grain boundary by atomistic simulation, Yanguang Zhou and Zhenyu Yang and Zixing Lu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 599, 116-124 (2014). (DOI: 10.1016/j.msea.2014.01.070) abstract

Evolution of Diffusion-Related Degradation of Polymeric Lubricant Under Laser Heating: A Molecular Dynamics Study, Bei Li and Chee How Wong and Qiu Bo Chen, IEEE TRANSACTIONS ON MAGNETICS, 50, 3301409 (2014). (DOI: 10.1109/TMAG.2013.2291217) abstract

A comparison of empirical potential models for the simulation of dislocations in uranium dioxide, Samuel T. Murphy and Michael J. D. Rushton and Robin W. Grimes, PROGRESS IN NUCLEAR ENERGY, 72, 27-32 (2014). (DOI: 10.1016/j.pnucene.2013.09.010) abstract

Molecular dynamics investigation of thermite reaction behavior of nanostructured Al/SiO2 system, Zhang Jin-Ping and Zhang Yang-Yang and Li Hui and Gao Jing-Xia and Cheng Xin-Lu, ACTA PHYSICA SINICA, 63, 086401 (2014). (DOI: 10.7498/aps.63.086401) abstract

Study of silicon crystal surface formation based on molecular dynamics simulation results, G. Barinovs and A. Sabanskis and A. Muiznieks, JOURNAL OF CRYSTAL GROWTH, 391, 13-17 (2014). (DOI: 10.1016/j.jcrysgro.2013.12.004) abstract

A simple method for constructing a reliable initial atomic configuration of a general interface for energy calculation, Fu-Zhi Dai and Wen-Zheng Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 035005 (2014). (DOI: 10.1088/0965-0393/22/3/035005) abstract

Effects of orientation and vacancy defects on the shock Hugoniot behavior and spallation of single-crystal copper, Enqiang Lin and Huiji Shi and Lisha Niu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 035012 (2014). (DOI: 10.1088/0965-0393/22/3/035012) abstract

A theoretical study of wave dispersion and thermal conduction for HMX/additive interfaces, Yao Long and Jun Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 035013 (2014). (DOI: 10.1088/0965-0393/22/3/035013) abstract

Atomistic study of the influence of lattice defects on the thermal conductivity of silicon, T. Wang and G. K. H. Madsen and A. Hartmaier, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 035011 (2014). (DOI: 10.1088/0965-0393/22/3/035011) abstract

A Route toward Digital Manipulation of Water Nanodroplets on Surfaces, Meng Cheng and Duoming Wang and Zhaoru Sun and Jing Zhao and Rong Yang and Guole Wang and Wei Yang and Guibai Xie and Jing Zhang and Peng Chen and Congli He and Donghua Liu and Limei Xu and Dongxia Shi and Enge Wang and Guangyu Zhang, ACS NANO, 8, 3955-3960 (2014). (DOI: 10.1021/nn500873q) abstract

Development and Validation of an All-Atom Force Field for the Energetic Materials TATB, RDX and HMX, Jin Zhao and Liu Jian and Wang Li-Li and Cao Feng-Lei and Sun Huai, ACTA PHYSICO-CHIMICA SINICA, 30, 654-661 (2014). (DOI: 10.3866/PKU.WHXB201402113) abstract

General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide, Andres Jaramillo-Botero and Saber Naserifar and William A. Goddard III, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 1426-1439 (2014). (DOI: 10.1021/ct5001044) abstract

Fracture toughness of graphene, Peng Zhang and Lulu Ma and Feifei Fan and Zhi Zeng and Cheng Peng and Phillip E. Loya and Zheng Liu and Yongji Gong and Jiangnan Zhang and Xingxiang Zhang and Pulickel M. Ajayan and Ting Zhu and Jun Lou, NATURE COMMUNICATIONS, 5, 3782 (2014). (DOI: 10.1038/ncomms4782) abstract

Molecular Dynamics Simulation of Xe Behavior in U-Mo Alloys Fuel, Xiao Hong-Xing and Tang Rui and Tian Xiao-Feng and Long Chong-Sheng, CHINESE PHYSICS LETTERS, 31, 047101 (2014). (DOI: 10.1088/0256-307X/31/4/047101) abstract

Anomalous Capacitive Behaviors of Graphene Oxide Based Solid-State Supercapacitors, Qing Zhang and Kathryn Scrafford and Mingtao Li and Zeyuan Cao and Zhenhai Xia and Pulickel M. Ajayan and Bingqing Wei, NANO LETTERS, 14, 1938-1943 (2014). (DOI: 10.1021/nl4047784) abstract

Mechanical properties and structures of bulk nanomaterials based on carbon nanopolymorphs, Julia A. Baimova and Bo Liu and Sergey V. Dmitriev and Kun Zhou, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 8, 336-340 (2014). (DOI: 10.1002/pssr.201409063) abstract

Pipe diffusion at dislocations in UO2, Samuel T. Murphy and Eleanor E. Jay and Robin W. Grimes, JOURNAL OF NUCLEAR MATERIALS, 447, 143-149 (2014). (DOI: 10.1016/j.jnucmat.2013.12.029) abstract

Low Temperature Heat Capacity of a Severely Deformed Metallic Glass, Jonas Buenz and Tobias Brink and Koichi Tsuchiya and Fanqiang Meng and Gerhard Wilde and Karsten Albe, PHYSICAL REVIEW LETTERS, 112, 135501 (2014). (DOI: 10.1103/PhysRevLett.112.135501) abstract

Kinetics of a fast moving twin boundary in nickel, N. P. Daphalapurkar and J. W. Wilkerson and T. W. Wright and K. T. Ramesh, ACTA MATERIALIA, 68, 82-92 (2014). (DOI: 10.1016/j.actamat.2014.01.010) abstract

Anisotropic radiation-induced segregation in 316L austenitic stainless steel with grain boundary character, Christopher M. Barr and Gregory A. Vetterick and Kinga A. Unocic and Khalid Hattar and Xian-Ming Bai and Mitra L. Taheri, ACTA MATERIALIA, 67, 145-155 (2014). (DOI: 10.1016/j.actamat.2013.11.060) abstract

Computational Prediction of Circular Dichroism Spectra and Quantification of Helicity Loss upon Peptide Adsorption on Silica, Robert H. Meissner and Julian Schneider and Peter Schiffels and Lucio Colombi Ciacchi, LANGMUIR, 30, 3487-3494 (2014). (DOI: 10.1021/la500285m) abstract

Wetting of Graphene Oxide: A Molecular Dynamics Study, Ning Wei and Cunjing Lv and Zhiping Xu, LANGMUIR, 30, 3572-3578 (2014). (DOI: 10.1021/la500513x) abstract

A concentration dependent embedded atom method potential for the Mg-Li system, S. V. Karewar and N. Gupta and A. Caro and S. G. Srinivasan, COMPUTATIONAL MATERIALS SCIENCE, 85, 172-178 (2014). (DOI: 10.1016/j.commatsci.2013.12.037) abstract

Displacement threshold energy and recovery in an Al-Ti nanolayered system with intrinsic point defect partitioning, Matthew Gerboth and Wahyu Setyawan and Charles H. Henager Jr., COMPUTATIONAL MATERIALS SCIENCE, 85, 269-279 (2014). (DOI: 10.1016/j.commatsci.2014.01.008) abstract

Consolidation of nanometer-sized aluminum single crystals: Microstructure and defects evolutions, N. D. Afify and H. G. Salem and A. Yavari and T. El Sayed, COMPUTATIONAL MATERIALS SCIENCE, 85, 306-309 (2014). (DOI: 10.1016/j.commatsci.2013.11.027) abstract

Design of 3D carbon nanotube-based nanostructures and prediction of their extra-strong mechanical properties under tension and compression, Shi-Jun Guo and Qing-Sheng Yang and Xiao-Qiao He and Kim-Meow Liew, COMPUTATIONAL MATERIALS SCIENCE, 85, 324-331 (2014). (DOI: 10.1016/j.commatsci.2014.01.013) abstract

The archetype-genome exemplar in molecular dynamics and continuum mechanics, M. Steven Greene and Ying Li and Wei Chen and Wing Kam Liu, COMPUTATIONAL MECHANICS, 53, 687-737 (2014). (DOI: 10.1007/s00466-013-0925-9) abstract

Application-oriented ping-pong benchmarking: how to assess the real communication overheads, Timo Schneider and Robert Gerstenberger and Torsten Hoefler, COMPUTING, 96, 279-292 (2014). (DOI: 10.1007/s00607-013-0330-4) abstract

Structure manipulation of graphene by hydrogenation, C. D. Reddy and Yong-Wei Zhang, CARBON, 69, 86-91 (2014). (DOI: 10.1016/j.carbon.2013.11.062) abstract

Nanoscale study of boiling and evaporation in a liquid Ar film on a Pt heater using molecular dynamics simulation, Abhiram Hens and Rahul Agarwal and Gautam Biswas, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 71, 303-312 (2014). (DOI: 10.1016/j.ijheatmasstransfer.2013.12.032) abstract

Dynamics and kinetics of dislocations in Al and Al-Cu alloy under dynamic loading, A. V. Yanilkin and V. S. Krasnikov and A. Yu Kuksin and A. E. Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 55, 94-107 (2014). (DOI: 10.1016/j.ijplas.2013.09.008) abstract

Sub-THz Phonon drag on dislocations by coarse-grained atomistic simulations, Liming Xiong and David L. McDowell and Youping Chen, INTERNATIONAL JOURNAL OF PLASTICITY, 55, 268-278 (2014). (DOI: 10.1016/j.ijplas.2013.11.004) abstract

Phase transformation in monolayer molybdenum disulphide (MoS2) under tension predicted by molecular dynamics simulations, Khanh Q. Dang and Joseph P. Simpson and Douglas E. Spearot, SCRIPTA MATERIALIA, 76, 41-44 (2014). (DOI: 10.1016/j.scriptamat.2013.12.011) abstract

Effects of Contact Force Model and Size Distribution on Microsized Granular Packing, Xin Dou and Yijin Mao and Yuwen Zhang, JOURNAL OF MANUFACTURING SCIENCE AND ENGINEERING-TRANSACTIONS OF THE ASME, 136, 021003 (2014). (DOI: 10.1115/1.4025969) abstract

A Theoretical Assessment of Surface Defect Machining and Hot Machining of Nanocrystalline Silicon Carbide, Saurav Goel and Waleed Bin Rashid and Xichun Luo and Anupam Agrawal and V. K. Jain, JOURNAL OF MANUFACTURING SCIENCE AND ENGINEERING-TRANSACTIONS OF THE ASME, 136, 021015 (2014). (DOI: 10.1115/1.4026297) abstract

Wall-induced phase transition controlled by layering freezing, Huijun Zhang and Shuming Peng and Xinggui Long and Xiaosong Zhou and Jianhua Liang and Chubin Wan and Jian Zheng and Xin Ju, PHYSICAL REVIEW E, 89, 032412 (2014). (DOI: 10.1103/PhysRevE.89.032412) abstract

Atomistic simulation of surface functionalization on the interfacial properties of graphene-polymer nanocomposites, M. C. Wang and Z. B. Lai and D. Galpaya and C. Yan and N. Hu and L. M. Zhou, JOURNAL OF APPLIED PHYSICS, 115, 123520 (2014). (DOI: 10.1063/1.4870170) abstract

Abnormal transport properties of Argon confined in carbon nanotube driven by a temperature gradient, Ruijuan Qiao and Qi Wang and Yingchun Liu, CHEMICAL PHYSICS LETTERS, 597, 143-147 (2014). (DOI: 10.1016/j.cplett.2014.02.044) abstract

Vapor Pressure of Water Nanodroplets, Matias H. Factorovich and Valeria Molinero and Damian A. Scherlis, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 4508-4514 (2014). (DOI: 10.1021/ja405408n) abstract

Transforming graphene nanoribbons into nanotubes by use of point defects, A. Sgouros and M. M. Sigalas and K. Papagelis and G. Kalosakas, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 125301 (2014). (DOI: 10.1088/0953-8984/26/12/125301) abstract

Free energies of austenite and martensite Fe-C alloys: an atomistic study, Emilia Sak-Saracino and Herbert M. Urbassek, PHILOSOPHICAL MAGAZINE, 94, 933-945 (2014). (DOI: 10.1080/14786435.2013.870359) abstract

Molecular dynamics simulations of wetting behavior of water droplets on polytetrafluorethylene surfaces, Shuai Chen and Jiadao Wang and Tianbao Ma and Darong Chen, JOURNAL OF CHEMICAL PHYSICS, 140, 114704 (2014). (DOI: 10.1063/1.4868641) abstract

Tensile properties of a boron/nitrogen-doped carbon nanotube-graphene hybrid structure, Kang Xia and Haifei Zhan and Ye Wei and Yuantong Gu, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 5, 329-336 (2014). (DOI: 10.3762/bjnano.5.37) abstract

Collective Effects in Vortex Movements in Complex Plasmas, Mierk Schwabe and Sergey Zhdanov and Christoph Raeth and David B. Graves and Hubertus M. Thomas and Gregor E. Morfill, PHYSICAL REVIEW LETTERS, 112, 115002 (2014). (DOI: 10.1103/PhysRevLett.112.115002) abstract

Effect of vacancy defects on generalized stacking fault energy of fcc metals, Ebrahim Asadi and Mohsen Asle Zaeem and Amitava Moitra and Mark A. Tschopp, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 15404 (2014). (DOI: 10.1088/0953-8984/26/11/115404) abstract

Impact of the timestep in some molecular dynamics simulations on compression of granular systems, Ignacio G. Tejada and Rafael Jimenez, EUROPEAN PHYSICAL JOURNAL E, 37, 15 (2014). (DOI: 10.1140/epje/i2014-14015-4) abstract

Simulating the co-encapsulation of drugs in a "smart" core-shell-shell polymer nanoparticle, Gavin A. Buxton, EUROPEAN PHYSICAL JOURNAL E, 37, 14 (2014). (DOI: 10.1140/epje/i2014-14014-5) abstract

The effect of cooling rates on hereditary characteristics of icosahedral clusters in rapid solidification of liquid Cu56Zr44 alloys, D. D. Wen and P. Peng and Y. Q. Jiang and Z. A. Tian and R. S. Liu and K. J. Dong, JOURNAL OF NON-CRYSTALLINE SOLIDS, 388, 75-85 (2014). (DOI: 10.1016/j.jnoncrysol.2014.01.041) abstract

Influence of test methodology and probe geometry on nanoscale fatigue failure of diamond-like carbon film, N. H. Faisal and R. Ahmed and Saurav Goel and Y. Q. Fu, SURFACE & COATINGS TECHNOLOGY, 242, 42-53 (2014). (DOI: 10.1016/j.surfcoat.2014.01.015) abstract

Crosslinking PMMA: Molecular Dynamics Investigation of the Shear Response, Kyoungmin Min and Meredith Silberstein and N. R. Aluru, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 52, 444-449 (2014). (DOI: 10.1002/polb.23437) abstract

First-principles core structures of < c plus a > edge and screw dislocations in Mg, M. Ghazisaeidi and L. G. Hector Jr. and W. A. Curtin, SCRIPTA MATERIALIA, 75, 42-45 (2014). (DOI: 10.1016/j.scriptamat.2013.11.013) abstract

Molecular dynamics study on the thermal conductivity and thermal rectification in graphene with geometric variations of doped boron, Qi Liang and Yuan Wei, PHYSICA B-CONDENSED MATTER, 437, 36-40 (2014). (DOI: 10.1016/j.physb.2013.12.035) abstract

Molecular dynamics simulations of polyelectrolyte brushes under poor solvent conditions: Origins of bundle formation, Gui-Li He and Holger Merlitz and Jens-Uwe Sommer, JOURNAL OF CHEMICAL PHYSICS, 140, 104911 (2014). (DOI: 10.1063/1.4867466) abstract

Inter-layer potential for hexagonal boron nitride, Itai Leven and Ido Azuri and Leeor Kronik and Oded Hod, JOURNAL OF CHEMICAL PHYSICS, 140, 104106 (2014). (DOI: 10.1063/1.4867272) abstract

Calculation of anharmonic couplings and THz linewidths in crystalline PETN, Andrey Pereverzev and Thomas D. Sewell and Donald L. Thompson, JOURNAL OF CHEMICAL PHYSICS, 140 (2014). (DOI: 10.1063/1.4866896) abstract

Phase behavior of the 38-atom Lennard-Jones cluster, Ray M. Sehgal and Dimitrios Maroudas and David M. Ford, JOURNAL OF CHEMICAL PHYSICS, 140 (2014). (DOI: 10.1063/1.4866810) abstract

Defect-mediated relaxation in the random tiling phase of a binary mixture: Birth, death and mobility of an atomic zipper, Elisabeth Tondl and Malcolm Ramsay and Peter Harrowell and Asaph Widmer-Cooper, JOURNAL OF CHEMICAL PHYSICS, 140 (2014). (DOI: 10.1063/1.4867388) abstract

Coexistence of spinodal instability and thermal nucleation in thin-film rupture: Insights from molecular levels, Trung Dac Nguyen and Miguel Fuentes-Cabrera and Jason D. Fowlkes and Philip D. Rack, PHYSICAL REVIEW E, 89, 032403 (2014). (DOI: 10.1103/PhysRevE.89.032403) abstract

Nanoparticle Diffusion in Polymer Nanocomposites, Jagannathan T. Kalathi and Umi Yamamoto and Kenneth S. Schweizer and Gary S. Grest and Sanat K. Kumar, PHYSICAL REVIEW LETTERS, 112, 108301 (2014). (DOI: 10.1103/PhysRevLett.112.108301) abstract

A many-body potential approach to modelling the thermomechanical properties of actinide oxides, M. W. D. Cooper and M. J. D. Rushton and R. W. Grimes, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 105401 (2014). (DOI: 10.1088/0953-8984/26/10/105401) abstract

Molecular Dynamics Simulation of the Electrically Induced Spreading of an Ionically Conducting Water Droplet, F. H. Song and B. Q. Li and C. Liu, LANGMUIR, 30, 2394-2400 (2014). (DOI: 10.1021/la4044705) abstract

Strain rate and adhesive energy dependent viscoplastic damage modeling for nanoparticulate composites: Molecular dynamics and micromechanical simulations, B. J. Yang and H. Shin and H. Kim and H. K. Lee, APPLIED PHYSICS LETTERS, 104, 101901 (2014). (DOI: 10.1063/1.4868034) abstract

Structural, elastic, and thermal properties of cementite (Fe3C) calculated using a modified embedded atom method, Laalitha S. I. Liyanage and Seong-Gon Kim and Jeff Houze and Sungho Kim and Mark A. Tschopp and M. I. Baskes and M. F. Horstemeyer, PHYSICAL REVIEW B, 89, 94102 (2014). (DOI: 10.1103/PhysRevB.89.094102) abstract

Molecular dynamics simulation of dispersion and aggregation kinetics of nanorods in polymer nanocomposites, Yangyang Gao and Jun Liu and Jianxiang Shen and Liqun Zhang and Dapeng Cao, POLYMER, 55, 1273-1281 (2014). (DOI: 10.1016/j.polymer.2014.01.042) abstract

Nature of intrinsic and extrinsic electron trapping in SiO2, Al- Moatasem El-Sayed and Matthew B. Watkins and Valery V. Afanas'ev and Alexander L. Shluger, PHYSICAL REVIEW B, 89, 125201 (2014). (DOI: 10.1103/PhysRevB.89.125201) abstract

Microstructure and magnetic disorder induced by nanoindentation in single-crystalline Fe, Binjun Wang and Yu Gao and Herbert M. Urbassek, PHYSICAL REVIEW B, 89, 104105 (2014). (DOI: 10.1103/PhysRevB.89.104105) abstract

Theoretically guided design of efficient polymer dielectrics, Jiayuan Miao and Gavin R. Brown and Philip L. Taylor, JOURNAL OF APPLIED PHYSICS, 115, 094104 (2014). (DOI: 10.1063/1.4867419) abstract

Anomalous water diffusion in salt solutions, Yun Ding and Ali A. Hassanali and Michele Parrinello, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 111, 3310-3315 (2014). (DOI: 10.1073/pnas.1400675111) abstract

Line defects guided molecular patterning on graphene, Yinjun Huang and Shuze Zhu and Teng Li, APPLIED PHYSICS LETTERS, 104, 093102 (2014). (DOI: 10.1063/1.4867534) abstract

Water Organization and Dynamics on Mineral Surfaces Interrogated by Graph Theoretical Analyses of Intermolecular Chemical Networks, Abdullah Ozkanlar and Morgan P. Kelley and Aurora E. Clark, MINERALS, 4, 118-129 (2014). (DOI: 10.3390/min4010118) abstract

Orientation, Size, and Temperature Dependent Ductile Brittle Transition in NiAl Nanowire under Tensile Loading - A Molecular Dynamics Study, V. K. Sutrakar and A. C. R. Pillai and D. Roy Mahapatra, DEFENCE SCIENCE JOURNAL, 64, 179-185 (2014). abstract

Influence of a Strain Rate and Temperature on the Crack Tip Stress and Microstructure Evolution of Monocrystalline Nickel: A Molecular Dynamics Simulation, W. P. Wu and Z. Z. Yao, STRENGTH OF MATERIALS, 46, 164-171 (2014). (DOI: 10.1007/s11223-014-9531-0) abstract

The ternary Ni-Al-Co embedded-atom-method potential for gamma/gamma ' Ni-based single-crystal superalloys: Construction and application, Du Jun-Ping and Wang Chong-Yu and Yu Tao, CHINESE PHYSICS B, 23, 033401 (2014). (DOI: 10.1088/1674-1056/23/3/033401) abstract

Mechanical properties of self-irradiated single-crystal copper, Li Wei-Na and Xue Jian-Ming and Wang Jian-Xiang and Duan Hui-Ling, CHINESE PHYSICS B, 23, 036101 (2014). (DOI: 10.1088/1674-1056/23/3/036101) abstract

MOLECULAR DYNAMICS SIMULATION OF HELIUM CLUSTER FORMATION IN FERROUS- CHROMIUM ALLOY, A. Abhishek and M. Warrier and E. Rajendra Kumar, FUSION SCIENCE AND TECHNOLOGY, 65, 222-228 (2014). abstract

STUDY OF MOLECULAR DYNAMICS COLLISION CASCADES IN 1000 RANDOM DIRECTIONS IN CRYSTAL Fe(90%)Cr(10%) IN THE ENERGY RANGE 0.1 TO 5 KeV, M. Warrier and M. C. Valsakumar, FUSION SCIENCE AND TECHNOLOGY, 65, 229-234 (2014). abstract

Molecular Dynamics Simulation of Thermodynamic Properties in Uranium Dioxide, Xiangyu Wang and Bin Wu and Fei Gao and Xin Li and Xin Sun and Mohammed A. Khaleel and Ademola V. Akinlalu and Li Liu, NUCLEAR SCIENCE AND ENGINEERING, 176, 360-369 (2014). abstract

Molecular dynamics simulations of shock-induced plasticity in tantalum, Diego Tramontina and Paul Erhart and Timothy Germann and James Hawreliak and Andrew Higginbotham and Nigel Park and Ramon Ravelo and Alexander Stukowski and Mathew Suggit and Yizhe Tang and Justin Wark and Eduardo Bringa, HIGH ENERGY DENSITY PHYSICS, 10, 9-15 (2014). (DOI: 10.1016/j.hedp.2013.10.007) abstract

Modeling of slow time-scale behavior of fast molecular dynamic systems, Likun Tan and Amit Acharya and Kaushik Dayal, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 64, 24-43 (2014). (DOI: 10.1016/j.jmps.2013.10.013) abstract

Modelling 100 and 010 screw dislocations in MgSiO3 perovskite based on the Peierls-Nabarro-Galerkin model, K. Gouriet and Ph Carrez and P. Cordier, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 025020 (2014). (DOI: 10.1088/0965-0393/22/2/025020) abstract

Study of temperature dependence of thermal conductivity in cross-linked epoxies using molecular dynamics simulations with long range interactions, A. Kumar and V. Sundararaghavan and A. R. Browning, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 025013 (2014). (DOI: 10.1088/0965-0393/22/2/025013) abstract

Twinning disconnections and basal-prismatic twin boundary in magnesium, A. Ostapovets and R. Groeger, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 025015 (2014). (DOI: 10.1088/0965-0393/22/2/025015) abstract

Thermodynamic interpretation of reactive processes in Ni-Al nanolayers from atomistic simulations, Luis Sandoval and Geoffrey H. Campbell and Jaime Marian, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 025022 (2014). (DOI: 10.1088/0965-0393/22/2/025022) abstract

Tailoring properties of graphene with vacancies, Alex V. Pokropivny and Yuxiang Ni and Yann Chalopin and Yuri M. Solonin and Sebastian Volz, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 251, 555-558 (2014). (DOI: 10.1002/pssb.201300301) abstract

A study on boundary force model used in multiscale simulations with non-periodic boundary condition, W. J. Zhou and H. B. Luan and Y. L. He and J. Sun and W. Q. Tao, MICROFLUIDICS AND NANOFLUIDICS, 16, 587-595 (2014). (DOI: 10.1007/s10404-013-1251-4) abstract

Computational study on bonding of carbon nanotubes onto metallic substrates, Xiaohui Song and Huadong Zhao, MICROSYSTEM TECHNOLOGIES- MICRO-AND NANOSYSTEMS-INFORMATION STORAGE AND PROCESSING SYSTEMS, 20, 397-402 (2014). (DOI: 10.1007/s00542-013-1917-6) abstract

SYMPLER: SYMbolic ParticLE simulatoR with grid-computing interface, David Kauzlaric and Marek Dynowski and Lars Pastewka and Andreas Greiner and Jan G. Korvink, COMPUTER PHYSICS COMMUNICATIONS, 185, 1085-1099 (2014). (DOI: 10.1016/j.cpc.2013.11.017) abstract

MDWiZ: A platform for the automated translation of molecular dynamics simulations, Victor H. Rusu and Vitor A. C. Horta and Bruno A. C. Horta and Roberto D. Lins and Riccardo Baron, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 48, 80-86 (2014). (DOI: 10.1016/j.jmgm.2013.12.006) abstract

Charge distribution analysis in Ag-n(m+) clusters: molecular modeling and DFT calculations, Theodor Milek and Tibor Doepper and Christian Neiss and Andreas Goerling and Dirk Zahn, JOURNAL OF MOLECULAR MODELING, 20, 2111 (2014). (DOI: 10.1007/s00894-014-2111-1) abstract

Density functional theory and molecular dynamics study of the uranyl ion (UO2)(2+), Nicolas Rodriguez-Jeangros and Jorge M. Seminario, JOURNAL OF MOLECULAR MODELING, 20, 2150 (2014). (DOI: 10.1007/s00894-014-2150-7) abstract

An all-atom force field developed for Zn4O(RCO2)(6) metal organic frameworks, Yingxin Sun and Huai Sun, JOURNAL OF MOLECULAR MODELING, 20, 2146 (2014). (DOI: 10.1007/s00894-014-2146-3) abstract

ReaxFF molecular dynamics simulations of the initial pyrolysis mechanism of unsaturated triglyceride, Zhiqiang Zhang and Kefeng Yan and Jilong Zhang, JOURNAL OF MOLECULAR MODELING, 20, 2127 (2014). (DOI: 10.1007/s00894-014-2127-6) abstract

Torsional deformation behavior of cracked gold nano-wires, Karanvir Saini and Navin Kumar, ACTA MECHANICA, 225, 687-700 (2014). (DOI: 10.1007/s00707-013-0993-0) abstract

A Computational Algorithm to Produce Virtual X-ray and Electron Diffraction Patterns from Atomistic Simulations, Shawn P. Coleman and Mehrdad M. Sichani and Douglas E. Spearot, JOM, 66, 408-416 (2014). (DOI: 10.1007/s11837-013-0829-3) abstract

Tracking Microstructure of Crystalline Materials: A Post-Processing Algorithm for Atomistic Simulations, Jason F. Panzarino and Timothy J. Rupert, JOM, 66, 417-428 (2014). (DOI: 10.1007/s11837-013-0831-9) abstract

Phase-Field Crystal Model for Fe Connected to MEAM Molecular Dynamics Simulations, Ebrahim Asadi and Mohsen Asle Zaeem and Michael I. Baskes, JOM, 66, 429-436 (2014). (DOI: 10.1007/s11837-013-0845-3) abstract

Process modeling for advanced device technologies, S. M. Cea and S. Botelho and A. Chaudhry and P. Fleischmann and M. D. Giles and A. Grigoriev and A. Kaushik and P. H. Keys and H. W. Kennel and A. D. Lilak and R. Mehandru and M. Stettler and B. Voinov and N. Voynich and C. Weber and N. Zhavoronok, JOURNAL OF COMPUTATIONAL ELECTRONICS, 13, 18-32 (2014). (DOI: 10.1007/s10825-013-0491-6) abstract

Multiscale modelling of irradiation in nanostructures, Kai Nordlund and Flyura Djurabekova, JOURNAL OF COMPUTATIONAL ELECTRONICS, 13, 122-141 (2014). (DOI: 10.1007/s10825-013-0542-z) abstract

Genetic algorithm prediction of crystal structure of metastable Si-IX phase, Manh Cuong Nguyen and Xin Zhao and Yangang Wang and Cai-Zhuang Wang and Kai-Ming Ho, SOLID STATE COMMUNICATIONS, 182, 14-16 (2014). (DOI: 10.1016/j.ssc.2013.12.005) abstract

Forced atomic mixing during severe plastic deformation: Chemical interactions and kinetically driven segregation, M. Wang and N. Q. Vo and M. Campion and T. D. Nguyen and D. Setman and S. Dillon and P. Bellon and R. S. Averback, ACTA MATERIALIA, 66, 1-11 (2014). (DOI: 10.1016/j.actamat.2013.11.066) abstract

Diffuse scattering as an indicator for martensitic variant selection, Lei Gao and Xiangdong Ding and Hongxiang Zong and Turab Lookman and Jun Sun and Xiaobing Ren and Avadh Saxena, ACTA MATERIALIA, 66, 69-78 (2014). (DOI: 10.1016/j.actamat.2013.11.068) abstract

Structure evolution and reaction mechanism in the Ni/Al reactive multilayer nanofoils, A. S. Rogachev and S. G. Vadchenko and F. Baras and O. Politano and S. Rouvimov and N. V. Sachkova and A. S. Mukasyan, ACTA MATERIALIA, 66, 86-96 (2014). (DOI: 10.1016/j.actamat.2013.11.045) abstract

Effects of temperature and strain on thermal properties of Ni/Al laminated structure, Xin Wang and Shengping Shen, COMPUTATIONAL MATERIALS SCIENCE, 84, 13-17 (2014). (DOI: 10.1016/j.commatsci.2013.11.037) abstract

Molecular dynamics simulation of stress field around edge dislocations in Aluminum, M. Soleymani and M. H. Parsa and H. Mirzadeh, COMPUTATIONAL MATERIALS SCIENCE, 84, 83-96 (2014). (DOI: 10.1016/j.commatsci.2013.11.053) abstract

Molecular dynamics simulations of void growth in gamma-TiAl single crystal, Fu-Ling Tang and Hou-Min Cai and Hong-Wei Bao and Hong-Tao Xue and Wen-Jiang Lu and Liang Zhu and Zhi-Yuan Rui, COMPUTATIONAL MATERIALS SCIENCE, 84, 232-237 (2014). (DOI: 10.1016/j.commatsci.2013.12.014) abstract

Crack propagation in pre-strained single layer graphene sheets, Minh- Quy Le and Romesh C. Batra, COMPUTATIONAL MATERIALS SCIENCE, 84, 238-243 (2014). (DOI: 10.1016/j.commatsci.2013.12.007) abstract

Size and orientation dependent melting properties and behavior of wurtzite CdSe nanowires, Bing Fu and Na Chen and Yiqun Xie and Xiang Ye, COMPUTATIONAL MATERIALS SCIENCE, 84, 293-300 (2014). (DOI: 10.1016/j.commatsci.2013.12.023) abstract

Radiogenic Ar retention in residual silica from acid-treated micas, Arkadiusz Derkowski and Marek Szczerba and Jan Srodon and Michal Banas, GEOCHIMICA ET COSMOCHIMICA ACTA, 128, 236-248 (2014). (DOI: 10.1016/j.gca.2013.12.018) abstract

Effects of welding on thermal conductivity of randomly oriented carbon nanotube networks, Xueming Yang and Dongci Chen and Zhonghe Han and Xinshun Ma and Albert C. To, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 70, 803-810 (2014). (DOI: 10.1016/j.ijheatmasstransfer.2013.11.071) abstract

Molecular dynamics simulations of thermal conductivity of carbon nanotubes: Resolving the effects of computational parameters, Richard N. Salaway and Leonid V. Zhigilei, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 70, 954-964 (2014). (DOI: 10.1016/j.ijheatmasstransfer.2013.11.065) abstract

Size and load dependence of nanoscale electric contact resistance, Zhijiang Ye and Hyeongjoo Moon and Min Hwan Lee and Ashlie Martini, TRIBOLOGY INTERNATIONAL, 71, 109-113 (2014). (DOI: 10.1016/j.triboint.2013.11.012) abstract

Mechanical strength characteristics of asymmetric tilt grain boundaries in graphene, Jihoon Han and Seunghwa Ryu and Dongwoo Sohn and Seyoung Im, CARBON, 68, 250-257 (2014). (DOI: 10.1016/j.carbon.2013.10.085) abstract

A theoretical study of ripple propagation in defective graphene, Yanni Dong and Yezeng He and Yong Wang and Hui Li, CARBON, 68, 742-747 (2014). (DOI: 10.1016/j.carbon.2013.11.060) abstract

Cu cluster deposition on ZnO (10(1)over-bar10): Morphology and growth mode predicted from molecular dynamics simulations, Yu-Ting Cheng and Tao Liang and Xiaowa Nie and Kamal Choudhary and Simon R. Phillpot and Aravind Asthagiri and Susan B. Sinnott, SURFACE SCIENCE, 621, 109-116 (2014). (DOI: 10.1016/j.susc.2013.10.025) abstract

Atomistic Simulations on the Mechanical Behavior of Cu Nanowires with Twin Boundaries, Xia Tian and Junzhi Cui and Xingang Yu, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 11, 727-730 (2014). (DOI: 10.1166/jctn.2014.3419) abstract

Understanding the brittleness of metallic glasses through dynamic clusters, Wei-Dong Liu and Hai-Hui Ruan and Liang-Chi Zhang, JOURNAL OF MATERIALS RESEARCH, 29, 561-568 (2014). (DOI: 10.1557/jmr.2014.11) abstract

Cross-nucleation between clathrate hydrate polymorphs: Assessing the role of stability, growth rate, and structure matching, Andrew H. Nguyen and Valeria Molinero, JOURNAL OF CHEMICAL PHYSICS, 140, 084506 (2014). (DOI: 10.1063/1.4866143) abstract

Strained Ionic Interfaces: Effect on Oxygen Diffusivity from Atomistic Simulations, Dilpuneet S. Aidhy and Yanwen Zhang and William J. Weber, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 4207-4212 (2014). (DOI: 10.1021/jp411277q) abstract

Melting of Partially Fluorinated Graphene: From Detachment of Fluorine Atoms to Large Defects and Random Coils, Sandeep Kumar Singh and S. Costamagna and M. Neek-Amal and F. M. Peeters, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 4460-4464 (2014). (DOI: 10.1021/jp4109333) abstract

First-Principles Study of the Interaction between NO and Large Carbonaceous Clusters Modeling the Soot Surface, C. Garcia-Fernandez and S. Picaud and M. T. Rayez and J. C. Rayez and J. Rubayo-Soneira, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 1443-1450 (2014). (DOI: 10.1021/jp412217q) abstract

Development of a ReaxFF Reactive Force Field for Ammonium Nitrate and Application to Shock Compression and Thermal Decomposition, Tzu-Ray Shan and Adri C. T. van Duin and Aidan P. Thompson, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 1469-1478 (2014). (DOI: 10.1021/jp408397n) abstract

Five Orders of Magnitude Reduction in Energy Coupling across Corrugated Graphene/Substrate Interfaces, Xiaoduan Tang and Shen Xu and Jingchao Zhang and Xinwei Wang, ACS APPLIED MATERIALS & INTERFACES, 6, 2809-2818 (2014). (DOI: 10.1021/am405388a) abstract

Heterogeneous Nucleation of Ice on Carbon Surfaces, Laura Lupi and Arpa Hudait and Valeria Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 3156-3164 (2014). (DOI: 10.1021/ja411507a) abstract

Thermal conductivity of silicene calculated using an optimized Stillinger-Weber potential, Xiaoliang Zhang and Han Xie and Ming Hu and Hua Bao and Shengying Yue and Guangzhao Qin and Gang Su, PHYSICAL REVIEW B, 89, 054310 (2014). (DOI: 10.1103/PhysRevB.89.054310) abstract

Thermal boundary conductance across rough interfaces probed by molecular dynamics, Samy Merabia and Konstantinos Termentzidis, PHYSICAL REVIEW B, 89, 054309 (2014). (DOI: 10.1103/PhysRevB.89.054309) abstract

Phonon mean free path of graphite along the c-axis, Zhiyong Wei and Juekuan Yang and Weiyu Chen and Kedong Bi and Deyu Li and Yunfei Chen, APPLIED PHYSICS LETTERS, 104, 081903 (2014). (DOI: 10.1063/1.4866416) abstract

Highly mobile vortex structures inside polar twin boundaries in SrTiO3, Tatyana Zykova-Timan and Ekhard K. H. Salje, APPLIED PHYSICS LETTERS, 104, 082907 (2014). (DOI: 10.1063/1.4866859) abstract

Microstructure effects on shock-induced surface jetting, B. Li and F. P. Zhao and H. A. Wu and S. N. Luo, JOURNAL OF APPLIED PHYSICS, 115, 073504 (2014). (DOI: 10.1063/1.4865798) abstract

Properties of liquid clusters in large-scale molecular dynamics nucleation simulations, Raymond Angelil and Juerg Diemand and Kyoko K. Tanaka and Hidekazu Tanaka, JOURNAL OF CHEMICAL PHYSICS, 140, 074303 (2014). (DOI: 10.1063/1.4865256) abstract

Nanoconfined water under electric field at constant chemical potential undergoes electrostriction, Davide Vanzo and D. Bratko and Alenka Luzar, JOURNAL OF CHEMICAL PHYSICS, 140, 074710 (2014). (DOI: 10.1063/1.4865126) abstract

Virtual Synthesis of Thermally Cross-Linked Copolymers from a Novel Implementation of Polymatic, Lauren J. Abbott and Justin E. Hughes and Coray M. Colina, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 1916-1924 (2014). (DOI: 10.1021/jp409664d) abstract

Charge Dissociation at Interfaces between Discotic Liquid Crystals: The Surprising Role of Column Mismatch, Julien Ide and Raphael Mereau and Laurent Ducasse and Frederic Castet and Harald Bock and Yoann Olivier and Jerome Cornil and David Beljonne and Gabriele D'Avino and Otello Maria Roscioni and Luca Muccioli and Claudio Zannoni, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 2911-2920 (2014). (DOI: 10.1021/ja4114769) abstract

Molecular Dynamics Simulations on the Frictional Behavior of a Perfluoropolyether Film Sandwiched between Diamond-like-Carbon Coatings, L. Dai and V. Sorkin and Z. D. Sha and Q. X. Pei and P. S. Branicio and Y. W. Zhang, LANGMUIR, 30, 1573-1579 (2014). (DOI: 10.1021/la404680v) abstract

Molecular dynamics simulation of displacement cascades in U-Mo alloys, Xiao-Feng Tian and Hong-Xing Xiao and Rui Tang and Chun-Hai Lu, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 321, 24-29 (2014). (DOI: 10.1016/j.nimb.2013.12.013) abstract

The effect of temperature on primary defect formation in Ni-Fe alloy, Chengbin Wang and Wei Zhang and Cuilan Ren and Ping Huai and Zhiyuan Zhu, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 321, 49-53 (2014). (DOI: 10.1016/j.nimb.2013.12.021) abstract

Anisotropic shock response of titanium: Reorientation and transformation mechanisms, Hongxiang Zong and Turab Lookman and Xiangdong Ding and Sheng-Nian Luo and Jun Sun, ACTA MATERIALIA, 65, 10-18 (2014). (DOI: 10.1016/j.actamat.2013.11.047) abstract

Molecular dynamics simulation of the effect of dopant distribution homogeneity on the oxide ion conductivity of Ba-doped LaInO3, Mi-Young Yoon and Kuk-Jin Hwang and Dae-Seop Byeon and Hae-Jin Hwang and Seong- Min Jeong, JOURNAL OF POWER SOURCES, 248, 1085-1089 (2014). (DOI: 10.1016/j.jpowsour.2013.10.054) abstract

On the interfacial characteristics of polyethylene/single-walled carbon nanotubes using molecular dynamics simulations, S. Rouhi and Y. Alizadeh and R. Ansari, APPLIED SURFACE SCIENCE, 292, 958-970 (2014). (DOI: 10.1016/j.apsusc.2013.12.087) abstract

New Faster CHARMM Molecular Dynamics Engine, Antti-Pekka Hynninen and Michael F. Crowley, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 406-413 (2014). (DOI: 10.1002/jcc.23501) abstract

Self-Assembly of Nanorod/Nanoparticle Mixtures in Polymer Brushes, Dong Zhang and Yankang Jin and Jun Cheng and Yangwei Jiang and Linli He and Linxi Zhang, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 52, 299-309 (2014). (DOI: 10.1002/polb.23415) abstract

Characterizing phonon thermal conduction in polycrystalline graphene, Yanlei Wang and Zhigong Song and Zhiping Xu, JOURNAL OF MATERIALS RESEARCH, 29, 362-372 (2014). (DOI: 10.1557/jmr.2013.380) abstract

Parallel laser fabrication of film-embedded microstructures using reusable functionalized template, Bongchul Kang and S. K. Deb Nath and Hyun-Chul Kim and Sung-Gaun Kim, JOURNAL OF APPLIED PHYSICS, 115, 063103 (2014). (DOI: 10.1063/1.4865272) abstract

Chirality dependent elastic properties of single-walled boron nitride nanotubes under uniaxial and torsional loading, N. M. Anoop Krishnan and Debraj Ghosh, JOURNAL OF APPLIED PHYSICS, 115, 064303 (2014). (DOI: 10.1063/1.4864781) abstract

Efficient and accurate simulation of dynamic dielectric objects, Kipton Barros and Daniel Sinkovits and Erik Luijten, JOURNAL OF CHEMICAL PHYSICS, 140, 064903 (2014). (DOI: 10.1063/1.4863451) abstract

A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems, Matias H. Factorovich and Valeria Molinero and Damilan A. Scherlis, JOURNAL OF CHEMICAL PHYSICS, 140, 064111 (2014). (DOI: 10.1063/1.4865137) abstract

A Force Field for Describing the Polyvinylpyrrolidone-Mediated Solution-Phase Synthesis of Shape-Selective Ag Nanoparticles, Ya Zhou and Wissam A. Saidi and Kristen A. Fichthorn, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 3366-3374 (2014). (DOI: 10.1021/jp412098n) abstract

Local fivefold symmetry in liquid and undercooled Ni probed by x-ray absorption spectroscopy and computer simulations, A. Di Cicco and F. Iesari and S. De Panfilis and M. Celino and S. Giusepponi and A. Filipponi, PHYSICAL REVIEW B, 89, 060102 (2014). (DOI: 10.1103/PhysRevB.89.060102) abstract

Nanofluidic transport inside carbon nanotubes, A. Moghimi Kheirabadi and A. Moosavi and A. M. Akbarzadeh, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 065304 (2014). (DOI: 10.1088/0022-3727/47/6/065304) abstract

Self-Assembly of Collagen on Flat Surfaces: The Interplay of Collagen- Collagen and Collagen-Substrate Interactions, Badri Narayanan and George H. Gilmer and Jinhui Tao and James J. De Yoreo and Cristian V. Ciobanu, LANGMUIR, 30, 1343-1350 (2014). (DOI: 10.1021/la4043364) abstract

Enhanced Polymeric Dielectrics through Incorporation of Hydroxyl Groups, Mayank Misra and Manish Agarwal and Daniel W. Sinkovits and Sanat K. Kumar and Chenchen Wang and Ghanshyam Pilania and Ramamurthy Ramprasad and Robert A. Weiss and Xuepei Yuan and T. C. Mike Chung, MACROMOLECULES, 47, 1122-1129 (2014). (DOI: 10.1021/ma402220j) abstract

Wetting of Macromolecules: From Linear Chain to Soft Colloid-Like Behavior, Emmanouil Glynos and Alexandros Chremos and Bradley Frieberg and Georgios Sakellariou and Peter F. Green, MACROMOLECULES, 47, 1137-1143 (2014). (DOI: 10.1021/ma4024119) abstract

Lattice Thermal Conductivity of Si1-xGex Nanocomposites, Claudio Melis and Luciano Colombo, PHYSICAL REVIEW LETTERS, 112, 065901 (2014). (DOI: 10.1103/PhysRevLett.112.065901) abstract

A journey from order to disorder - Atom by atom transformation from graphene to a 2D carbon glass, Franz R. Eder and Jani Kotakoski and Ute Kaiser and Jannik C. Meyer, SCIENTIFIC REPORTS, 4, 4060 (2014). (DOI: 10.1038/srep04060) abstract

Effects of sub-T-g annealing on Cu64.5Zr35.5 glasses: A molecular dynamics study, Feng Zhang and M. I. Mendelev and Yue Zhang and Cai- Zhuang Wang and M. J. Kramer and Kai-Ming Ho, APPLIED PHYSICS LETTERS, 104, 061905 (2014). (DOI: 10.1063/1.4864652) abstract

Grain coarsening in nanocrystalline copper with very small grain size during tensile deformation, Kai Zhou and Bin Liu and YiJun Yao and Kun Zhong, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 595, 118-123 (2014). (DOI: 10.1016/j.msea.2013.11.092) abstract

Molecular dynamics simulations of shock-compressed single-crystal silicon, Gabriele Mogni and Andrew Higginbotham and Katalin Gaal-Nagy and Nigel Park and Justin S. Wark, PHYSICAL REVIEW B, 89, 064104 (2014). (DOI: 10.1103/PhysRevB.89.064104) abstract

Enhancement of interfacial thermal transport by carbon nanotube- graphene junction, Hua Bao and Cheng Shao and Shirui Luo and Ming Hu, JOURNAL OF APPLIED PHYSICS, 115, 053524 (2014). (DOI: 10.1063/1.4864221) abstract

Parametrization of the Stillinger-Weber potential for Si/N/H system and its application to simulations of silicon nitride film deposition with SiH4/NH3, Xiaodi Deng and Yixu Song and JinChun Li and Yikang Pu, JOURNAL OF APPLIED PHYSICS, 115, 054902 (2014). (DOI: 10.1063/1.4863841) abstract

Shock-induced plasticity and the Hugoniot elastic limit in copper nano films and rods, Dariush Seif and Giacomo Po and Ryan Crum and Vijay Gupta and Nasr M. Ghoniem, JOURNAL OF APPLIED PHYSICS, 115, 054301 (2014). (DOI: 10.1063/1.4863720) abstract

Grain boundary orientation effects on deformation of Ta bicrystal nanopillars under high strain-rate compression, L. Wang and F. Zhao and F. P. Zhao and Y. Cai and Q. An and S. N. Luo, JOURNAL OF APPLIED PHYSICS, 115, 053528 (2014). (DOI: 10.1063/1.4864427) abstract

Flory-Huggins parameter chi, from binary mixtures of Lennard-Jones particles to block copolymer melts, Alexandros Chremos and Arash Nikoubashman and Athanassios Z. Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 140, 054909 (2014). (DOI: 10.1063/1.4863331) abstract

Hydrogen-bonded aggregates in precise acid copolymers, Christopher A. Lueth and Dan S. Bolintineanu and Mark J. Stevens and Amalie L. Frischknecht, JOURNAL OF CHEMICAL PHYSICS, 140, 054902 (2014). (DOI: 10.1063/1.4863326) abstract

Anomalous composition-dependent dynamics of nanoconfined water in the interlayer of disordered calcium-silicates, Mohammad Javad Abdolhosseini Qomi and Mathieu Bauchy and Franz-Josef Ulm and Roland J. -M. Pellenq, JOURNAL OF CHEMICAL PHYSICS, 140, 054515 (2014). (DOI: 10.1063/1.4864118) abstract

Molecular dynamics investigation of plastic deformation mechanism in bulk nanotwinned copper with embedded cracks, Hongwu Zhang and Yifei Fu and Yonggang Zheng and Hongfei Ye, PHYSICS LETTERS A, 378, 736-740 (2014). (DOI: 10.1016/j.physleta.2013.12.038) abstract

ReaxFF Study of the Oxidation of Lignin Model Compounds for the Most Common Linkages in Softwood in View of Carbon Fiber Production, Anana Beste, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 803-814 (2014). (DOI: 10.1021/jp410454q) abstract

Coupled Thermal and Electromagnetic Induced Decomposition in the Molecular Explosive alpha HMX; A Reactive Molecular Dynamics Study, Mitchell A. Wood and Adri C. T. van Duin and Alejandro Strachan, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 885-895 (2014). (DOI: 10.1021/jp406248m) abstract

Molecular Simulation of Carbon Dioxide, Brine, and Clay Mineral Interactions and Determination of Contact Angles, Craig M. Tenney and Randall T. Cygan, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 48, 2035-2042 (2014). (DOI: 10.1021/es404075k) abstract

Dewetting Properties of Metallic Liquid Film on Nanopillared Graphene, Xiongying Li and Yezeng He and Yong Wang and Jichen Dong and Hui Li, SCIENTIFIC REPORTS, 4, 3938 (2014). (DOI: 10.1038/srep03938) abstract

Understanding the Microscopic Origin of the Very High Charge Mobility in PBTTT: Tolerance of Thermal Disorder, Tao Liu and Alessandro Troisi, ADVANCED FUNCTIONAL MATERIALS, 24, 925-933 (2014). (DOI: 10.1002/adfm.201302069) abstract

Extensive Energy Landscape Sampling of Nanotube End-Caps Reveals No Chiral-Angle Bias for Their Nucleation, Evgeni S. Penev and Vasilii I. Artyukhov and Boris I. Yakobson, ACS NANO, 8, 1899-1906 (2014). (DOI: 10.1021/nn406462e) abstract

MDSLB: A new static load balancing method for parallel molecular dynamics simulations, Wu Yun-Long and Xu Xin-Hai and Yang Xue-Jun and Zou Shun and Ren Xiao-Guang, CHINESE PHYSICS B, 23, 028903 (2014). (DOI: 10.1088/1674-1056/23/2/028903) abstract

Promoting the assembly of carbon onions: An atomistic approach, Bibek Adhikari and Balaji Muthuraman and Christos Mathioudakis and Maria Fyta, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 211, 277-287 (2014). (DOI: 10.1002/pssa.201330082) abstract

Effective interaction between small unilamellar vesicles as probed by coarse-grained molecular dynamics simulations, Wataru Shinoda and Michael L. Klein, PURE AND APPLIED CHEMISTRY, 86, 215-222 (2014). (DOI: 10.1515/pac-2014-5023) abstract

Flattening of Dendrimers from Solutions onto Charged Surfaces, P. M. Welch and C. F. Welch and N. J. Henson, ACS MACRO LETTERS, 3, 180-184 (2014). (DOI: 10.1021/mz400524c) abstract

The evolution mechanism of the dislocation loops in irradiated lanthanum doped cerium oxide, Yinbin Miao and Dilpuneet Aidhy and Wei- Ying Chen and Kun Mo and Aaron Oaks and Dieter Wolf and James F. Stubbins, JOURNAL OF NUCLEAR MATERIALS, 445, 209-217 (2014). (DOI: 10.1016/j.jnucmat.2013.11.015) abstract

Effect of alloying elements on the properties of Zr and the Zr-H system, M. Christensen and W. Wolf and C. M. Freeman and E. Wimmer and R. B. Adamson and L. Hallstadius and P. E. Cantonwine and E. V. Mader, JOURNAL OF NUCLEAR MATERIALS, 445, 241-250 (2014). (DOI: 10.1016/j.jnucmat.2013.10.040) abstract

Asymmetry of radiation damage properties in Al-Ti nanolayers, Wahyu Setyawan and Matthew Gerboth and Bo Yao and Charles H. Henager and Arun Devaraj and Venkata R. S. R. Vemuri and Suntharampillai Thevuthasan and Vaithiyalingam Shutthanandan, JOURNAL OF NUCLEAR MATERIALS, 445, 261-271 (2014). (DOI: 10.1016/j.jnucmat.2013.11.012) abstract

Thermal rectification of a single-wall carbon nanotube: A molecular dynamics study, Azadeh Saeedi and Farrokh Yousefi Akizi and Saeed Khademsadr and M. Ebrahim Foulaadvand, SOLID STATE COMMUNICATIONS, 179, 54-58 (2014). (DOI: 10.1016/j.ssc.2013.10.026) abstract

A Computational and Experimental Study of the Heat Transfer Properties of Nine Different Ionic Liquids, Craig M. Tenney and Marjorie Massel and Jason M. Mayes and Mihir Sen and Joan F. Brennecke and Edward J. Maginn, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 59, 391-399 (2014). (DOI: 10.1021/je400858t) abstract

Thermal Gradients on Graphene to Drive Nanoflake Motion, Matthew Becton and Xianqiao Wang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 722-730 (2014). (DOI: 10.1021/ct400963d) abstract

Overview of continuum and particle dynamics methods for mechanical modeling of contractional geologic structures, Gary G. Gray and Julia K. Morgan and Pablo F. Sanz, JOURNAL OF STRUCTURAL GEOLOGY, 59, 19-36 (2014). (DOI: 10.1016/j.jsg.2013.11.009) abstract

Molecular dynamics simulation on double-elastic deformation of zigzag graphene nanoribbons at low temperature, Y. J. Sun and Y. H. Huang and F. Ma and D. Y. Ma and T. W. Hu and K. W. Xu, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 180, 1-6 (2014). (DOI: 10.1016/j.mseb.2013.10.004) abstract

Phonon Lateral Confinement Enables Thermal Rectification in Asymmetric Single-Material Nanostructures, Yan Wang and Ajit Vallabhaneni and Jiuning Hu and Bo Qiu and Yong P. Chen and Xiulin Ruan, NANO LETTERS, 14, 592-596 (2014). (DOI: 10.1021/nl403773f) abstract

Strain Engineering of Kapitza Resistance in Few-Layer Graphene, Jie Chen and Jens H. Walther and Petros Koumoutsakos, NANO LETTERS, 14, 819-825 (2014). (DOI: 10.1021/nl404182k) abstract

Computational design of tetrahedral silsesquioxane-based porous frameworks with diamond-like structure as hydrogen storage materials, Xiao-Dong Li and Hong Zhang and Yoshiyuki Miyamoto and Yong-Jian Tang and Chao-Yang Wang, STRUCTURAL CHEMISTRY, 25, 177-185 (2014). (DOI: 10.1007/s11224-013-0267-4) abstract

Reactive Molecular Dynamics Simulations of Carbon-Containing Clusters Formation during Pyrolysis of TNT, Liu Hai and Dong Xiao and He Yuan- Hang, ACTA PHYSICO-CHIMICA SINICA, 30, 232-240 (2014). (DOI: 10.3866/PKU.WHXB201312101) abstract

Tunable Mechanical Behavior of Carbon Nanoscroll Crystals Under Uniaxial Lateral Compression, Xinghua Shi and Qifang Yin and Nicola M. Pugno and Huajian Gao, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 81, 021014 (2014). (DOI: 10.1115/1.4024418) abstract

Scalable enhancement of graphene oxide properties by thermally driven phase transformation, Priyank V. Kumar and Neelkanth M. Bardhan and Sefaattin Tongay and Junqiao Wu and Angela M. Belcher and Jeffrey C. Grossman, NATURE CHEMISTRY, 6, 151-158 (2014). (DOI: 10.1038/NCHEM.1820) abstract

Dynamical simulations of displacement cascades near symmetrical tilt grain boundaries in UO2, X. F. Tian and T. Gao and H. X. Xiao and C. H. Lu, INDIAN JOURNAL OF PHYSICS, 88, 137-143 (2014). (DOI: 10.1007/s12648-013-0400-7) abstract

Application of the G-JF discrete-time thermostat for fast and accurate molecular simulations, Niels Gronbech-Jensen and Natha Robert Hayre and Oded Farago, COMPUTER PHYSICS COMMUNICATIONS, 185, 524-527 (2014). (DOI: 10.1016/j.cpc.2013.10.006) abstract

PLUMED 2: New feathers for an old bird, Gareth A. Tribello and Massimiliano Bonomi and Davide Branduardi and Carlo Camilloni and Giovanni Bussi, COMPUTER PHYSICS COMMUNICATIONS, 185, 604-613 (2014). (DOI: 10.1016/j.cpc.2013.09.018) abstract

Size-dependent melting of polycyclic aromatic hydrocarbon nano- clusters: A molecular dynamics study, Dongping Chen and Tim S. Totton and Jethro W. J. Akroyd and Sebastian Mosbach and Markus Kraft, CARBON, 67, 79-91 (2014). (DOI: 10.1016/j.carbon.2013.09.058) abstract

Molecular dynamics simulations of the effect of the volume fraction on unidirectional polyimide-carbon nanotube nanocomposites, Qian Jiang and Syamal S. Tallury and Yiping Qiu and Melissa A. Pasquinelli, CARBON, 67, 440-448 (2014). (DOI: 10.1016/j.carbon.2013.10.016) abstract

Studying the rotation induced super-lattices on graphite using a type- criterion potential based molecular dynamics method, Y. L. Liu and G. H. Zhou and L. L. He and H. Q. Ye, COMPUTATIONAL MATERIALS SCIENCE, 83, 39-44 (2014). (DOI: 10.1016/j.commatsci.2013.11.014) abstract

Investigations on the deformation mechanisms of single-crystalline Cu nanowires under bending and torsion, Xia Tian and Junzhi Cui and Chaobo Zhang and Zhidong Ma and Rui Wan and Qi Zhang, COMPUTATIONAL MATERIALS SCIENCE, 83, 250-254 (2014). (DOI: 10.1016/j.commatsci.2013.11.001) abstract

Tensile deformation properties of single crystal copper with nanotwins, Kaiguo Chen and S. Q. Shi and J. Lu, COMPUTATIONAL MATERIALS SCIENCE, 83, 269-276 (2014). (DOI: 10.1016/j.commatsci.2013.10.040) abstract

First-principles molecular dynamics modeling of the LiCl-KCl molten salt system, Amelia Bengtson and Hyo On Nam and Saumitra Saha and Ridwan Sakidja and Dane Morgan, COMPUTATIONAL MATERIALS SCIENCE, 83, 362-370 (2014). (DOI: 10.1016/j.commatsci.2013.10.043) abstract

An anomalous wave-like kinetic energy transport in graphene nanoribbons at high heat flux, Kai Zheng and Liying Wang and Suyuan Bai and Jun Yu and Zhenan Tang and Zhengxing Huang, PHYSICA B-CONDENSED MATTER, 434, 64-68 (2014). (DOI: 10.1016/j.physb.2013.10.050) abstract

Thermal Conductivity of Graphene Nanoribbons with Regular Isotopic Modification, Chenyang Li and Ling Miao and Xiaojian Tan and Mengdi Han and Jianjun Jiang, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 11, 348-352 (2014). (DOI: 10.1166/jctn.2014.3359) abstract

Crack propagation behaviors at Cu/SiC interface by molecular dynamics simulation, Zhenyu Yang and Yanguang Zhou and Tao Wang and Qiang Liu and Zixing Lu, COMPUTATIONAL MATERIALS SCIENCE, 82, 17-25 (2014). (DOI: 10.1016/j.commatsci.2013.09.029) abstract

Mechanical properties of silicene, Ruth E. Roman and Steven W. Cranford, COMPUTATIONAL MATERIALS SCIENCE, 82, 50-55 (2014). (DOI: 10.1016/j.commatsci.2013.09.030) abstract

Phase transformations of mono-crystal silicon induced by two-body and three-body abrasion in nanoscale, Jiapeng Sun and Liang Fang and Jing Han and Ying Han and Huwei Chen and Kun Sun, COMPUTATIONAL MATERIALS SCIENCE, 82, 140-150 (2014). (DOI: 10.1016/j.commatsci.2013.09.055) abstract

Lattice thermal conductivity in bulk and nanosheet NaxCoO2, D. O. Demchenko and D. B. Ameen, COMPUTATIONAL MATERIALS SCIENCE, 82, 219-225 (2014). (DOI: 10.1016/j.commatsci.2013.09.049) abstract

Mixed-pattern cracking in silica during stress corrosion: A reactive molecular dynamics simulation, Yun-An Zhang and Junyong Tao and Xun Chen and Bin Liu, COMPUTATIONAL MATERIALS SCIENCE, 82, 237-243 (2014). (DOI: 10.1016/j.commatsci.2013.09.045) abstract

Strain in the mesoscale kinetic Monte Carlo model for sintering, R. Bjork and H. L. Frandsen and V. Tikare and E. Olevsky and N. Pryds, COMPUTATIONAL MATERIALS SCIENCE, 82, 293-297 (2014). (DOI: 10.1016/j.commatsci.2013.09.051) abstract

Size-dependent surface energy density of typically fcc metallic nanomaterials, Cun Zhang and Yin Yao and Shaohua Chen, COMPUTATIONAL MATERIALS SCIENCE, 82, 372-377 (2014). (DOI: 10.1016/j.commatsci.2013.10.015) abstract

Molecular-dynamics study of the alpha <-> gamma phase transition in Fe-C, Binjun Wang and Emilia Sak-Saracino and Nina Gunkelmann and Herbert M. Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 82, 399-404 (2014). (DOI: 10.1016/j.commatsci.2013.09.069) abstract

Assessing the Effects of Crowding, Pore Size, and Interactions on Electro-Osmotic Drag Coefficients, Liam C. Jacobson and Xiaoming Ren and Valeria Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 2093-2103 (2014). (DOI: 10.1021/jp410910r) abstract

Noncovalent Interaction with Graphene Oxide: The Crucial Role of Oxidative Debris, Vitor R. Coluci and Diego Stefani T. Martinez and Jaqueline G. Honorio and Andreia F. de Faria and Daniel A. Morales and Munir S. Skaf and Oswaldo L. Alves and Gisela A. Umbuzeiro, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 2187-2193 (2014). (DOI: 10.1021/jp409501g) abstract

An atomistic investigation on the mechanism of machining nanostructures when using single tip and multi-tip diamond tools, Zhen Tong and Yingchun Liang and Xiangqian Jiang and Xichun Luo, APPLIED SURFACE SCIENCE, 290, 458-465 (2014). (DOI: 10.1016/j.apsusc.2013.11.113) abstract

An Efficient and Extensible Format, Library, and API for Binary Trajectory Data from Molecular Simulations, Magnus Lundborg and Rossen Apostolov and Daniel Spangberg and Anders Gardenas and David van der Spoel and Erik Lindahl, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 260-269 (2014). (DOI: 10.1002/jcc.23495) abstract

Unexpected High-Temperature Stability of beta-Zn4Sb3 Opens the Door to Enhanced Thermoelectric Performance, Jianping Lin and Xudong Li and Guanjun Qiao and Zhao Wang and Jesus Carrete and Yang Ren and Lingzhi Ma and Youjian Fei and Baifeng Yang and Lei Lei and Ju Li, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 1497-1504 (2014). (DOI: 10.1021/ja410605f) abstract

Rotational defects in cyclotrimethylene trinitramine (RDX) crystals, A. Pal and R. C. Picu, JOURNAL OF CHEMICAL PHYSICS, 140, 044512 (2014). (DOI: 10.1063/1.4862997) abstract

Diffusivity anomaly in modified Stillinger-Weber liquids, Shiladitya Sengupta and Vishwas V. Vasisht and Srikanth Sastry, JOURNAL OF CHEMICAL PHYSICS, 140, 044503 (2014). (DOI: 10.1063/1.4862146) abstract

Thermal Transport in Graphene Oxide - From Ballistic Extreme to Amorphous Limit, Xin Mu and Xufei Wu and Teng Zhang and David B. Go and Tengfei Luo, SCIENTIFIC REPORTS, 4 (2014). (DOI: 10.1038/srep03909) abstract

Order and Phase Behavior of Thin Film of Diblock Copolymer-Selective Nanoparticle Mixtures: A Molecular Dynamics Simulation Study, Lenin S. Shagolsem and Jens-Uwe Sommer, MACROMOLECULES, 47, 830-839 (2014). (DOI: 10.1021/ma402184w) abstract

Influences on on the stability of collagen triple-helix, Sabine Schweizer and Andreas Bick and Lalitha Subramanian and Xenophon Krokidis, FLUID PHASE EQUILIBRIA, 362, 113-117 (2014). (DOI: 10.1016/j.fluid.2013.09.033) abstract

Characterization of a Setup to test the Impact of High-Amplitude Pressure Waves on Living Cells, Mischa Schmidt and Ulf Kahlert and Johanna Wessolleck and Donata Maciaczyk and Benjamin Merkt and Jaroslaw Maciaczyk and Jens Osterholz and Guido Nikkhah and Martin O. Steinhauser, SCIENTIFIC REPORTS, 4, 3849 (2014). (DOI: 10.1038/srep03849) abstract

Dislocations in bilayer graphene, Benjamin Butz and Christian Dolle and Florian Niekiel and Konstantin Weber and Daniel Waldmann and Heiko B. Weber and Bernd Meyer and Erdmann Spiecker, NATURE, 505, 533-+ (2014). (DOI: 10.1038/nature12780) abstract

Molecular dynamics calculation of rotational diffusion coefficient of a carbon nanotube in fluid, Bing-Yang Cao and Ruo-Yu Dong, JOURNAL OF CHEMICAL PHYSICS, 140, 034703 (2014). (DOI: 10.1063/1.4861661) abstract

Dynamical simulation of electrostatic striped colloidal particles, Matthew C. Hagy and Rigoberto Hernandez, JOURNAL OF CHEMICAL PHYSICS, 140, 034701 (2014). (DOI: 10.1063/1.4859855) abstract

Viscosity, relaxation time, and dynamics within a model asphalt of larger molecules, Derek D. Li and Michael L. Greenfield, JOURNAL OF CHEMICAL PHYSICS, 140, 034507 (2014). (DOI: 10.1063/1.4848736) abstract

Mechanical properties of nanoporous graphene membrane, Yilun Liu and Xi Chen, JOURNAL OF APPLIED PHYSICS, 115, 034303 (2014). (DOI: 10.1063/1.4862312) abstract

Uranyl(VI) Complexes in and from Imidazolium Acetate Ionic Liquids: Carbenes versus Acetates?, Oldamur Holloczki, INORGANIC CHEMISTRY, 53, 835-846 (2014). (DOI: 10.1021/ic402921b) abstract

Predicting mechanical response of crosslinked epoxy using ReaxFF, Gregory M. Odegard and Benjamin D. Jensen and S. Gowtham and Jianyang Wu and Jianying He and Zhiliang Zhang, CHEMICAL PHYSICS LETTERS, 591, 175-178 (2014). (DOI: 10.1016/j.cplett.2013.11.036) abstract

Bridge function of the repulsive Weeks-Chandler-Andersen (WCA) fluid, Daniel Tomazic and Franziska Hoffgaard and Stefan M. Kast, CHEMICAL PHYSICS LETTERS, 591, 237-242 (2014). (DOI: 10.1016/j.cplett.2013.11.025) abstract

Thermal conductivity of isotopically controlled silicon nanostructures, H. Bracht and S. Eon and R. Frieling and A. Plech and D. Issenmann and D. Wolf and J. Lundsgaard Hansen and A. Nylandsted Larsen and J. W. Ager III and E. E. Haller, NEW JOURNAL OF PHYSICS, 16, 015021 (2014). (DOI: 10.1088/1367-2630/16/1/015021) abstract

One-to-one spatially matched experiment and atomistic simulations of nanometre-scale indentation, D. J. Oliver and W. Paul and M. El Ouali and T. Hagedorn and Y. Miyahara and Y. Qi and P. H. Gruetter, NANOTECHNOLOGY, 25, 025701 (2014). (DOI: 10.1088/0957-4484/25/2/025701) abstract

Chloride Enhances Fluoride Mobility in Anion Exchange Membrane/Polycationic Systems, Ying-Lung Steve Tse and Himanshu N. Sarode and Gerrick E. Lindberg and Thomas A. Witten and Yuan Yang and Andrew M. Herring and Gregory A. Voth, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 845-853 (2014). (DOI: 10.1021/jp409728a) abstract

A Combined Theoretical and Experimental Investigation of the Transport Properties of Water in a Perfluorosulfonic Acid Proton Exchange Membrane Doped with the Heteropoly Acids, H3PW12O40 or H4SiW12O40, Yuan Liu and Somisetti V. Sambasivarao and James L. Horan and Yuan Yang and C. Mark Maupin and Andrew M. Herring, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 854-863 (2014). (DOI: 10.1021/jp4099232) abstract

Molecular Dynamics Simulations of Water and Sodium Diffusion in Smectite Interlayer Nanopores as a Function of Pore Size and Temperature, Michael Holmboe and Ian C. Bourg, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 1001-1013 (2014). (DOI: 10.1021/jp408884g) abstract

Role of Intermolecular Interactions in Assemblies of Nanocontainers Composed of Carbon Nanotubes and Magnetic Nanoparticles: A Molecular Dynamics Study, Tomasz Panczyk and Tatiana Da Ros and Giorgia Pastorin and Anna Jagusiak and Jolanta Narkiewicz-Michalek, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 1353-1363 (2014). (DOI: 10.1021/jp410736s) abstract

Encoding of Memory in Sheared Amorphous Solids, Davide Fiocco and Giuseppe Foffi and Srikanth Sastry, PHYSICAL REVIEW LETTERS, 112, 025702 (2014). (DOI: 10.1103/PhysRevLett.112.025702) abstract

Rotating Phenyl Rings as a Guest-Dependent Switch in Two-Dimensional Metal-Organic Frameworks, Christopher R. Murdock and Nicholas W. McNutt and David J. Keffer and David M. Jenkins, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 671-678 (2014). (DOI: 10.1021/ja4088709) abstract

The roles of grain boundary dislocations and disclinations in the nucleation of 10(1)over-bar12 twinning, Christopher D. Barrett and Haitham El Kadiri, ACTA MATERIALIA, 63, 1-15 (2014). (DOI: 10.1016/j.actamat.2013.09.012) abstract

Effects of temperature and strain rate on the mechanical properties of hexagonal boron nitride nanosheets, Tongwei Han and Ying Luo and Chengyuan Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 025303 (2014). (DOI: 10.1088/0022-3727/47/2/025303) abstract

Accelerating solidification process simulation for large-sized system of liquid metal atoms using GPU with CUDA, Jie Liang and KenLi Li and Lin Shi and RangSu Liu and Jing Mei, JOURNAL OF COMPUTATIONAL PHYSICS, 257, 521-535 (2014). (DOI: 10.1016/j.jcp.2013.10.012) abstract

Parameterizing the Morse potential for coarse-grained modeling of blood plasma, Na Zhang and Peng Zhang and Wei Kang and Danny Bluestein and Yuefan Deng, JOURNAL OF COMPUTATIONAL PHYSICS, 257, 726-736 (2014). (DOI: 10.1016/j.jcp.2013.09.040) abstract

Enhancing Heterogenous Crystallization Resistance in a Bead-Spring Polymer Model by Modifying Bond Length, Mark E. Mackura and David S. Simmons, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 52, 134-140 (2014). (DOI: 10.1002/polb.23398) abstract

Grain size effects in the deformation of 0001 textured nanocrystalline Zr, C. J. Ruestes and G. Bertolino and M. Ruda and D. Farkas and E. M. Bringa, SCRIPTA MATERIALIA, 71, 9-12 (2014). (DOI: 10.1016/j.scriptamat.2013.09.010) abstract

Local Segmental Dynamics and Stresses in Polystyrene-C-60 Mixtures, Georgios G. Vogiatzis and Doros N. Theodorou, MACROMOLECULES, 47, 387-404 (2014). (DOI: 10.1021/ma402214r) abstract

Computational study of thermal and mechanical properties of nylons and bio-based furan polyamides, In-Chul Yeh and B. Christopher Rinderspacher and Jan W. Andzelm and LaShonda T. Cureton and John La Scala, POLYMER, 55, 166-174 (2014). (DOI: 10.1016/j.polymer.2013.11.009) abstract

Effects of temperature and strain rate on the mechanical properties of silicene, Qing-Xiang Pei and Zhen-Dong Sha and Ying-Yan Zhang and Yong- Wei Zhang, JOURNAL OF APPLIED PHYSICS, 115, 023519 (2014). (DOI: 10.1063/1.4861736) abstract

Molecular dynamics simulations of shock waves in hydroxyl-terminated polybutadiene melts: Mechanical and structural responses, Markus G. Froehlich and Thomas D. Sewell and Donald L. Thompson, JOURNAL OF CHEMICAL PHYSICS, 140, 024902 (2014). (DOI: 10.1063/1.4853695) abstract

Multilevel summation for dispersion: A linear-time algorithm for r(-6) potentials, Daniel Tameling and Paul Springer and Paolo Bientinesi and Ahmed E. Ismail, JOURNAL OF CHEMICAL PHYSICS, 140, 024105 (2014). (DOI: 10.1063/1.4857735) abstract

Structure and Friction of Stearic Acid and Oleic Acid Films Adsorbed on Iron Oxide Surfaces in Squalane, Michael Doig and Chris P. Warrens and Philip J. Camp, LANGMUIR, 30, 186-195 (2014). (DOI: 10.1021/la404024v) abstract

Breakdown of fast water transport in graphene oxides, Ning Wei and Xinsheng Peng and Zhiping Xu, PHYSICAL REVIEW E, 89, 012113 (2014). (DOI: 10.1103/PhysRevE.89.012113) abstract

On the characterization of crystallization and ice adhesion on smooth and rough surfaces using molecular dynamics, Jayant K. Singh and Florian Mueller-Plathe, APPLIED PHYSICS LETTERS, 104, 021603 (2014). (DOI: 10.1063/1.4862257) abstract

On the Electrochemical Deposition and Dissolution of Divalent Metal Ions, Leandro M. C. Pinto and Paola Quaino and Elizabeth Santos and Wolfgang Schmickler, CHEMPHYSCHEM, 15, 132-138 (2014). (DOI: 10.1002/cphc.201300856) abstract

Non-planar grain boundary structures in fcc metals and their role in nano-scale deformation mechanisms, Laura Smith and Diana Farkas, PHILOSOPHICAL MAGAZINE, 94, 152-173 (2014). (DOI: 10.1080/14786435.2013.850548) abstract

Liquid-liquid phase transition and structure inheritance in carbon films, Yezeng He and Hui Li and Yanyan Jiang and Xiongying Li and Xiufang Bian, SCIENTIFIC REPORTS, 4, 3635 (2014). (DOI: 10.1038/srep03635) abstract

Morphology and growth speed of hcp domains during shock-induced phase transition in iron, Wei-Wei Pang and Ping Zhang and Guang-Cai Zhang and Ai-Guo Xu and Xian-Geng Zhao, SCIENTIFIC REPORTS, 4, 3628 (2014). (DOI: 10.1038/srep03628) abstract

Tailoring the Resonance of Bilayer Graphene Sheets by Interlayer sp(3) Bonds, H. F. Zhan and Y. Y. Zhang and J. M. Bell and B. C. Zhang and Y. T. Gu, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 732-739 (2014). (DOI: 10.1021/jp4109442) abstract

Thermal conductivity of Si nanowires with faulted stacking layers, H. F. Zhan and Y. Y. Zhang and J. M. Bell and Y. T. Gu, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 015303 (2014). (DOI: 10.1088/0022-3727/47/1/015303) abstract

On shock response of nano-void closed/open cell copper material: Non- equilibrium molecular dynamic simulations, Anupam Neogi and Nilanjan Mitra, JOURNAL OF APPLIED PHYSICS, 115, 013504 (2014). (DOI: 10.1063/1.4861029) abstract

Note: Local thermal conductivities from boundary driven non-equilibrium molecular dynamics simulations, F. Bresme and J. Armstrong, JOURNAL OF CHEMICAL PHYSICS, 140, 016102 (2014). (DOI: 10.1063/1.4858434) abstract

Simulation of a small molecule analogue of a lithium ionomer in an external electric field, Sara M. Waters and John D. McCoy and Amalie L. Frischknecht and Jonathan R. Brown, JOURNAL OF CHEMICAL PHYSICS, 140, 014902 (2014). (DOI: 10.1063/1.4855715) abstract

Sensitivity of the aggregation behaviour of asphaltenes to molecular weight and structure using molecular dynamics, Philippe Ungerer and David Rigby and Benoit Leblanc and Marianna Yiannourakou, MOLECULAR SIMULATION, 40, 115-122 (2014). (DOI: 10.1080/08927022.2013.850499) abstract

Stokes-Einstein violation and fragility in calcium aluminosilicate glass formers: a molecular dynamics study, M. Bouhadja and N. Jakse and A. Pasturel, MOLECULAR SIMULATION, 40, 251-259 (2014). (DOI: 10.1080/08927022.2013.840893) abstract

Evaluating the effects of loading parameters on single-crystal slip in tantalum using molecular mechanics, Coleman Alleman and Somnath Ghosh and D. J. Luscher and Curt A. Bronkhorst, PHILOSOPHICAL MAGAZINE, 94, 92-116 (2014). (DOI: 10.1080/14786435.2013.843795) abstract

Simulation of drying aggregate in asphalt plants, Haifang Wen and Kun Zhang and Andrew Hobbs and Steven Lee Edburg, ASPHALT PAVEMENTS, VOL 1, 963-970 (2014). abstract

Quantifying Architectural Requirements of Contemporary Extreme-Scale Scientific Applications, Jeffrey S. Vetter and Seyong Lee and Dong Li and Gabriel Marin and Collin McCurdy and Jeremy Meredith and Philip C. Roth and Kyle Spafford, HIGH PERFORMANCE COMPUTING SYSTEMS: PERFORMANCE MODELING, BENCHMARKING AND SIMULATION, 8551, 3-24 (2014). (DOI: 10.1007/978-3-319-10214-6_1) abstract

Detailed formation processes of stable dislocations in graphene, Gun- Do Lee and Euijoon Yoon and Kuang He and Alex W. Robertson and Jamie H. Warner, NANOSCALE, 6, 14836-14844 (2014). (DOI: 10.1039/c4nr04718d) abstract

Size Effects in a Silica-Polystyrene Nanocomposite: Molecular Dynamics and Surface-enhanced Continuum Approaches, Denis Davydov and Evangelos Voyiatzis and George Chatzigeorgiou and Shengyuan Liu and Paul Steinmann and Michael C. Boehm and Florian Mueller-Plathe, SOFT MATERIALS, 12, S142-S151 (2014). (DOI: 10.1080/1539445X.2014.959597) abstract

Formation of the Interphase of a Cured Epoxy Resin Near a Metal Surface: Reactive Coarse-Grained Molecular Dynamics Simulations, Michael Langeloth and Taisuke Sugii and Michael C. Boehm and Florian Mueller-Plathe, SOFT MATERIALS, 12, S71-S79 (2014). (DOI: 10.1080/1539445X.2014.963873) abstract

Does rotational melting make molecular crystal surfaces more slippery?, Andrea Benassi and Andrea Vanossi and Carlo A. Pignedoli and Daniele Passerone and Erio Tosatti, NANOSCALE, 6, 13163-13168 (2014). (DOI: 10.1039/c4nr04641b) abstract

Fullerenes generated from porous structures, Ricardo Paupitz and Chad E. Junkermeier and Adri C. T. van Duin and Paulo S. Branicio, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 25515-25522 (2014). (DOI: 10.1039/c4cp03529a) abstract

Improved permeability and selectivity in porous graphene for hydrogen purification, Chengxi Huang and Haiping Wu and Kaiming Deng and Weihua Tang and Erjun Kan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 25755-25759 (2014). (DOI: 10.1039/c4cp04385e) abstract

Suppression of sub-surface freezing in free-standing thin films of a coarse-grained model of water, Amir Haji-Akbari and Ryan S. DeFever and Sapna Sarupria and Pablo G. Debenedetti, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 25916-25927 (2014). (DOI: 10.1039/c4cp03948c) abstract

Study on high-Weber-number droplet collision by a parallel, adaptive interface-tracking method, Chih-Kuang Kuan and Kuo-Long Pan and Wei Shyy, JOURNAL OF FLUID MECHANICS, 759 (2014). (DOI: 10.1017/jfm.2014.558) abstract

Transport diffusivity of propane and propylene inside SWNTs from equilibrium molecular dynamics simulations, Hongjun Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 24697-24703 (2014). (DOI: 10.1039/c4cp03881a) abstract

Fracture mechanism of amorphous polymers at strain fields, Lan Huang and Xiaoping Yang and Xiaolong Jia and Dapeng Cao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 24892-24898 (2014). (DOI: 10.1039/c4cp03120b) abstract

Nucleation free-energy barriers with Hybrid Monte-Carlo/Umbrella Sampling, M. A. Gonzalez and E. Sanz and C. McBride and J. L. F. Abascal and C. Vega and C. Valeriani, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 24913-24919 (2014). (DOI: 10.1039/c4cp02817a) abstract

Theoretical study of the thermoelectric properties of SiGe nanotubes, J. Wei and H. J. Liu and X. J. Tan and L. Cheng and J. Zhang and D. D. Fan and J. Shi and X. F. Tang, RSC ADVANCES, 4, 53037-53043 (2014). (DOI: 10.1039/c4ra07320g) abstract

Strength and failure behavior of a graphene sheet containing bi-grain- boundaries, Baocheng Yang and Shuaiwei Wang and Yanzhen Guo and Jinyun Yuan and Yubing Si and Shouren Zhang and Houyang Chen, RSC ADVANCES, 4, 54677-54683 (2014). (DOI: 10.1039/c4ra10126j) abstract

Motility versus fluctuations in mixtures of self-motile and passive agents, Denis F. Hinz and Alexander Panchenko and Tae-Yeon Kim and Eliot Fried, SOFT MATTER, 10, 9082-9089 (2014). (DOI: 10.1039/c4sm01562b) abstract

Molecular simulations and visualization: introduction and overview, Jonathan D. Hirst and David R. Glowacki and Marc Baaden, FARADAY DISCUSSIONS, 169, 9-22 (2014). (DOI: 10.1039/c4fd90024c) abstract

Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide, John A. Baker and Jonathan D. Hirst, FARADAY DISCUSSIONS, 169, 343-357 (2014). (DOI: 10.1039/c4fd00012a) abstract

Modeling the behavior of confined colloidal particles under shear flow, F. E. Mackay and K. Pastor and M. Karttunen and C. Denniston, SOFT MATTER, 10, 8724-8730 (2014). (DOI: 10.1039/c4sm01812e) abstract

Detailed simulation of the role of functionalized polymer chains on the structural, dynamic and mechanical properties of polymer nanocomposites, Jun Liu and Jianxiang Shen and Yangyang Gao and Huanhuan Zhou and Youping Wu and Liqun Zhang, SOFT MATTER, 10, 8971-8984 (2014). (DOI: 10.1039/c4sm02005g) abstract

Defect Formation in III-V Fin Grown by Aspect Ratio Trapping Technique: A First-Principles Study, H. Minari and S. Yoshida and K. Sawada and M. Nakazawa and G. Pourtois and C. Merckling and N. Waldron and W. Guo and S. Jiang and N. Collaert and E. Simoen and D. Lin and M. Caymax, 2014 IEEE INTERNATIONAL RELIABILITY PHYSICS SYMPOSIUM (2014). abstract

A Framework for Three-Dimensional Mesoscale Modeling of Anisotropic Swelling and Mechanical Deformation in Lithium-Ion Electrodes, Scott A. Roberts and Victor E. Brunini and Kevin N. Long and Anne M. Grillet, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 161, F3052-F3059 (2014). (DOI: 10.1149/2.0081411jes) abstract

INFERENCE AND UNCERTAINTY PROPAGATION OF ATOMISTICALLY-INFORMED CONTINUUM CONSTITUTIVE LAWS, PART 1: BAYESIAN INFERENCE OF FIXED MODEL FORMS, Maher Salloum and Jeremy Templeton, INTERNATIONAL JOURNAL FOR UNCERTAINTY QUANTIFICATION, 4, 151-170 (2014). (DOI: 10.1615/Int.J.UncertaintyQuantification.2014008153) abstract

Molecular dynamics study of Congo red interaction with carbon nanotubes, Tomasz Panczyk and Pawel Wolski and Anna Jagusiak and Mateusz Drach, RSC ADVANCES, 4, 47304-47312 (2014). (DOI: 10.1039/c4ra06806h) abstract

Blister formation in graphene coating on the nanoparticle decorated copper surface, Xiao-Yu Sun and Runni Wu and Re Xia and Yuan-Jie Xu, RSC ADVANCES, 4, 46646-46652 (2014). (DOI: 10.1039/c4ra08050e) abstract

Grain boundary energy and relative ion damage: experimental observation and molecular dynamics simulation, A. K. Revelly and G. Monpara and R. P. Singh and A. S. Panwar and K. V. Mani Krishna and R. Tewari and D. Srivastava and G. K. Dey and I. Samajdar, PHILOSOPHICAL MAGAZINE LETTERS, 94, 601-608 (2014). (DOI: 10.1080/09500839.2014.951706) abstract

Restrictions in model reduction for polymer chain models in dissipative particle dynamics, Nicolas Moreno and Suzana Nunes and Victor M. Calo, 2014 INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE, 29, 728-739 (2014). (DOI: 10.1016/j.procs.2014.05.065) abstract

Characterization of the matrix-twin interface of a (10(1)over-bar2) twin during growth, Andriy Ostapovets and Anna Serra, PHILOSOPHICAL MAGAZINE, 94, 2827-2839 (2014). (DOI: 10.1080/14786435.2014.933906) abstract

Effects of solutes on the thermal stability of nanotwinned materials, Valery Borovikov and Mikhail I. Mendelev and Alexander H. King, PHILOSOPHICAL MAGAZINE, 94, 2875-2885 (2014). (DOI: 10.1080/14786435.2014.937784) abstract

Asymmetric transport of water molecules through a hydrophobic conical channel, Jiaye Su and Keda Yang and Hongxia Guo, RSC ADVANCES, 4, 40193-40198 (2014). (DOI: 10.1039/c4ra07034h) abstract

Thermomechanical properties and equation of state for the gamma- polymorph of hexahydro-1,3,5-trinitro-1,3,5-triazine, Kartik Josyula and Rahul and Suvranu De, RSC ADVANCES, 4, 41491-41499 (2014). (DOI: 10.1039/c4ra06869f) abstract

Three-dimensional hybridized carbon networks for high performance thermoelectric applications, Xiaojian Tan and Hezhu Shao and Yanwei Wen and Huijun Liu and Guoqiang Liu, RSC ADVANCES, 4, 42234-42239 (2014). (DOI: 10.1039/c4ra06149g) abstract

Prediction and validation of diffusion coefficients in a model drug delivery system using microsecond atomistic molecular dynamics simulation and vapour sorption analysis, Christopher Forrey and David M. Saylor and Joshua S. Silverstein and Jack F. Douglas and Eric M. Davis and Yossef A. Elabd, SOFT MATTER, 10, 7480-7494 (2014). (DOI: 10.1039/c4sm01297f) abstract

Binding to semiflexible polymers: a novel method to control the structures of small numbers of building blocks, Dong Zhang and Linxi Zhang, SOFT MATTER, 10, 7661-7668 (2014). (DOI: 10.1039/c4sm00885e) abstract

Effect of Orientation on Deformation Behavior of Fe Nanowires: A Molecular Dynamics Study, G. Sainath and V. S. Srinivasan and B. K. Choudhary and M. D. Mathew and T. Jayakumar, SOLID STATE PHYSICS: PROCEEDINGS OF THE 58TH DAE SOLID STATE PHYSICS SYMPOSIUM 2013, PTS A & B, 1591, 1182-1184 (2014). (DOI: 10.1063/1.4872896) abstract

Computational and experimental analysis of Ba0.95La0.05FeO3-delta as a cathode material for solid oxide fuel cells, Chi Chen and Dengjie Chen and Yang Gao and Zongping Shao and Francesco Ciucci, JOURNAL OF MATERIALS CHEMISTRY A, 2, 14154-14163 (2014). (DOI: 10.1039/c4ta01593b) abstract

Insight into the nanomechanical properties under indentation of beta- Si3N4 nano-thin layers in the basal plane using molecular dynamics simulation, Xuefeng Lu and Xin Guo and Peiqing La and Yupeng Wei and Xueli Nan and Ling He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 18858-18865 (2014). (DOI: 10.1039/c4cp02449d) abstract

Ion mobility and clustering of sodium hydroxybenzoates in aqueous solutions: a molecular dynamics simulation study, Jure Gujt and Crtomir Podlipnik and Marija Bester-Rogac and Eckhard Spohr, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 19314-19326 (2014). (DOI: 10.1039/c4cp02425g) abstract

Mechanical properties and fracture dynamics of silicene membranes, T. Botari and E. Perim and P. A. S. Autreto and A. C. T. van Duin and R. Paupitz and D. S. Galvao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 19417-19423 (2014). (DOI: 10.1039/c4cp02902j) abstract

Mechanical properties of bulk carbon nanostructures: effect of loading and temperature, Julia A. Baimova and Bo Liu and Sergey V. Dmitriev and Narasimalu Srikanth and Kun Zhou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 19505-19513 (2014). (DOI: 10.1039/c4cp01952k) abstract

EFFECTS OF TEMPERATURE ON PARTICLE COALESCENCE IN THE SELECTIVE LASER SINTERING PROCESS, See Lin Cheung and Chee Kai Chua and Kun Zhou and Jun Wei, PROCEEDINGS OF THE 1ST INTERNATIONAL CONFERENCE ON PROGRESS IN ADDITIVE MANUFACTURING, 24-29 (2014). (DOI: 10.3850/978-981-09-0446-3_096) abstract

A molecular dynamics investigation on the cross-linking and physical properties of epoxy-based materials, Lik-ho Tam and Denvid Lau, RSC ADVANCES, 4, 33074-33081 (2014). (DOI: 10.1039/c4ra04298k) abstract

Distinct mechanical properties of nanoparticle-tethering polymers, Tao Jiang and Liquan Wang and Jiaping Lin, RSC ADVANCES, 4, 35272-35283 (2014). (DOI: 10.1039/c4ra04310c) abstract

Impact of bonding at multi-layer graphene/metal Interfaces on thermal boundary conductance, Liang Chen and Zhen Huang and Satish Kumar, RSC ADVANCES, 4, 35852-35861 (2014). (DOI: 10.1039/c4ra03585b) abstract

Driving knots on DNA with AC/DC electric fields: topological friction and memory effects, Marco Di Stefano and Luca Tubiana and Massimiliano Di Ventra and Cristian Micheletti, SOFT MATTER, 10, 6491-6498 (2014). (DOI: 10.1039/c4sm00160e) abstract

Chain flexibility for tuning effective interactions in blends of polymers and polymer-grafted nanoparticles, Babji Palli and Venkat Padmanabhan, SOFT MATTER, 10, 6777-6782 (2014). (DOI: 10.1039/c4sm00991f) abstract

An introduction to biomolecular simulations and docking, Cameron Mura and Charles E. McAnany, MOLECULAR SIMULATION, 40, 732-764 (2014). (DOI: 10.1080/08927022.2014.935372) abstract

Advancing simulations of biological materials: applications of coarse- grained models on graphics processing unit hardware, David N. LeBard, MOLECULAR SIMULATION, 40, 802-820 (2014). (DOI: 10.1080/08927022.2014.899700) abstract

From cage-jump motion to macroscopic diffusion in supercooled liquids, Raffaele Pastore and Antonio Coniglio and Massimo Pica Ciamarra, SOFT MATTER, 10, 5724-5728 (2014). (DOI: 10.1039/c4sm00739e) abstract

A Study of Transport Properties and Stress Analysis Using Atomistic and Macro Simulations for Lithium-Ion Batteries, Utsav Kumar and Atanu K. Metya and N. Ramakrishnan and Jayant K. Singh, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 161, A1453-A1460 (2014). (DOI: 10.1149/2.1171409jes) abstract

Molecular Dynamics Simulations of the Traction-Separation Response at the Interface between PVDF Binder and Graphite in the Electrode of Li- Ion Batteries, Seungjun Lee and Jonghyun Park and Jun Yang and Wei Lu, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 161, A1218-A1223 (2014). (DOI: 10.1149/2.0051409jes) abstract

DISLOCATION CORE RECONSTRUCTION BASED ON FINITE DEFORMATION APPROACH AND ITS APPLICATION TO 4H-SiC CRYSTAL, Jan Cholewinski and Marcin Mazdziarz and Grzegorz Jurczak and Pawel Dluzewski, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 12, 411-421 (2014). abstract

A New Approach for the Calculation on the Entropic and Free Energy Contributions to Underpotential Deposition, L. M. Farigliano and M. A. Villarreal and O. A. Oviedo and E. P. M. Leiva, FUNDAMENTALS OF ELECTROCHEMICAL GROWTH - FROM UPD TO MICROSTRUCTURES 3, 58, 3-20 (2014). (DOI: 10.1149/05832.0003ecst) abstract

Torsional Characteristics of Single Walled Carbon Nanotube with Water Interactions by Using Molecular Dynamics Simulation, V. Vijayaraghavan and C. H. Wong, NANO-MICRO LETTERS, 6, 268-279 (2014). (DOI: 10.5101/nml140029a) abstract

Uniaxial deformation of nanorod filled polymer nanocomposites: a coarse-grained molecular dynamics simulation, Yangyang Gao and Jun Liu and Jianxiang Shen and Liqun Zhang and Zhanhu Guo and Dapeng Cao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 16039-16048 (2014). (DOI: 10.1039/c4cp01555j) abstract

MD Simulation on Evolution of Micro Structure and Failure Mechanism around Interactional Voids in Pure Al, Yuquan Yuan and Huayan Chen and Xiangguo Zeng and Yanfei Hu, ADVANCES IN COMPUTATIONAL MODELING AND SIMULATION, PTS 1 AND 2, 444-445, 183-190 (2014). (DOI: 10.4028/www.scientific.net/AMM.0.183) abstract

Molecular Dynamics Study of Phonon Screening in Graphene, Brahmanandam Javvaji and D. Roy Mahapatra and S. Raha, NANOSENSORS, BIOSENSORS, AND INFO-TECH SENSORS AND SYSTEMS 2014, 9060, 90600H (2014). (DOI: 10.1117/12.2047308) abstract

Surface-morphology changes and damage in hot tungsten by impact of 80 eV-12 keV He-ions and keV-energy self-atoms, F. W. Meyer and P. S. Krstic and H. Hijazi and M. E. Bannister and J. Dadras and C. M. Parish and H. M. Meyer III, XXVIII INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC AND ATOMIC COLLISIONS (ICPEAC), 488, 012036 (2014). (DOI: 10.1088/1742-6596/488/1/012036) abstract

Hydrogen bonding-assisted thermal conduction in beta-sheet crystals of spider silk protein, Lin Zhang and Teli Chen and Heng Ban and Ling Liu, NANOSCALE, 6, 7786-7791 (2014). (DOI: 10.1039/c4nr01195c) abstract

Phonon bandgap engineering of strained monolayer MoS2, Jin-Wu Jiang, NANOSCALE, 6, 8326-8333 (2014). (DOI: 10.1039/c4nr00279b) abstract

Network evolutions in both pure and silica-filled natural rubbers during cyclic shear loading, Fazhong Zhang and Yulong Chen and ChongZhi Sun and Shipeng Wen and Li Liu, RSC ADVANCES, 4, 26706-26713 (2014). (DOI: 10.1039/c4ra02003k) abstract

The mechanism of selective molecular capture in carbon nanotube networks, Yu Wan and Jun Guan and Xudong Yang and Quanshui Zheng and Zhiping Xu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 14894-14898 (2014). (DOI: 10.1039/c4cp00514g) abstract

Elucidating and tuning the strain-induced non-linear behavior of polymer nanocomposites: a detailed molecular dynamics simulation study, Jianxiang Shen and Jun Liu and Yangyang Gao and Xiaolin Li and Liqun Zhang, SOFT MATTER, 10, 5099-5113 (2014). (DOI: 10.1039/c4sm00233d) abstract

(Ir)reversibility in dense granular systems driven by oscillating forces, Ronny Moebius and Claus Heussinger, SOFT MATTER, 10, 4806-4812 (2014). (DOI: 10.1039/c4sm00178h) abstract

Wrapping/unwrapping transition of double-stranded DNA in DNA-nanosphere complexes induced by multivalent anions, Aihua Chai and Yangwei Jiang and Yaoyang Zhang and Linli He and Dong Zhang and Linxi Zhang, SOFT MATTER, 10, 4875-4884 (2014). (DOI: 10.1039/c4sm00652f) abstract

Predicting failure stress for grain boundaries using average and local properties, S. J. Fensin and S. M. Valone and E. K. Cerreta and G. T. Gray III, 18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19, 500, 112024 (2014). (DOI: 10.1088/1742-6596/500/11/112024) abstract

Transport in aluminized RDX under shock compression explored using molecular dynamics simulations, M. Losada and S. Chaudhuri, 18TH APS- SCCM AND 24TH AIRAPT, PTS 1-19, 500, 162002 (2014). (DOI: 10.1088/1742-6596/500/16/162002) abstract

Investigations into rapid uniaxial compression of polycrystalline targets using femtosecond X-ray diffraction, David McGonegle and Andrew Higginbotham and Eric Galtier and Emma E. McBride and Malcolm I. McMahon and Despina Milathianaki and Hae Ja Lee and Bob Nagler and Sam M. Vinko and Justin S. Wark, 18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19, 500, 112063 (2014). (DOI: 10.1088/1742-6596/500/11/112063) abstract

Quantum mechanical simulations of condensed-phase decomposition dynamics in molten RDX, Igor V. Schweigert, 18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19, 500, 052039 (2014). (DOI: 10.1088/1742-6596/500/5/052039) abstract

Shock-induced hotspot formation and chemical reaction initiation in PETN containing a spherical void, Tzu-Ray Shan and Aidan P. Thompson, 18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19, 500, 172009 (2014). (DOI: 10.1088/1742-6596/500/17/172009) abstract

Reactive atomistic simulations of shock-induced initiation processes in mixtures of ammonium nitrate and fuel oil, Aidan P. Thompson and Tzu- Ray Shan, 18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19, 500 (2014). (DOI: 10.1088/1742-6596/500/5/052046) abstract

Molecular dynamics simulation of the burning front propagation in PETN, A. V. Yanilkin and O. V. Sergeev, 18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19, 500, 172010 (2014). (DOI: 10.1088/1742-6596/500/17/172010) abstract

Phase transformations in Titanium: Anisotropic deformation of omega phase, Hongxiang Zong and Dezhen Xue and Xiangdong Ding and Turab Lookman, 18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19, 500, 112042 (2014). (DOI: 10.1088/1742-6596/500/11/112042) abstract

Size Effects: The Relation to the Percentage of Atoms That Participate in the Deformation of ZrCu Metallic Glass, L. K. Gao and F. L. Zhao and N. Xu and L. Qi and R. P. Liu, JOURNAL OF SPECTROSCOPY, 627679 (2014). (DOI: 10.1155/2014/627679) abstract

Sorting particles with nanoscale thermophoretic devices: how efficient is it?, Anders Lervik and Fernando Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 13279-13286 (2014). (DOI: 10.1039/c4cp01397b) abstract

Molecular dynamics study of the effect of alkyl chain length on melting points of CnMIMPF6 ionic liquids, Yong Zhang and Edward J. Maginn, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 13489-13499 (2014). (DOI: 10.1039/c4cp01048e) abstract

Molecular Dynamics Simulation of Structural Characterization of Elastic and Inelastic Deformation in ZrCu Metallic Glasses, Shidong Feng and Li Qi and Gong Li and Riping Liu, JOURNAL OF NANOMATERIALS, 318757 (2014). (DOI: 10.1155/2014/318757) abstract

Comparative assessment of the ELBA coarse-grained model for water, Mario Orsi, MOLECULAR PHYSICS, 112, 1566-1576 (2014). (DOI: 10.1080/00268976.2013.844373) abstract

Origin of unrealistic blunting during atomistic fracture simulations based on MEAM potentials, Won-Seok Ko and Byeong-Joo Lee, PHILOSOPHICAL MAGAZINE, 94, 1745-1753 (2014). (DOI: 10.1080/14786435.2014.895441) abstract

Molecular dynamics study of thermal transport in amorphous silicon carbide thin film, Man Li and Yanan Yue, RSC ADVANCES, 4, 23010-23016 (2014). (DOI: 10.1039/c4ra02985b) abstract

Unveiling the mechanism of selective gate-driven diffusion of CO2 over N-2 in MFU-4 metal-organic framework, German Sastre and Johan van den Bergh and Freek Kapteijn and Dmytro Denysenko and Dirk Volkmer, DALTON TRANSACTIONS, 43, 9612-9619 (2014). (DOI: 10.1039/c4dt00365a) abstract

Interaction of substituted poly(phenyleneethynylene)s with ligand- stabilized CdS nanoparticles, Hua Liu and Matthew Espe and David A. Modarelli and Eduardo Arias and Ivana Moggio and Ronald F. Ziolo and Hendrik Heinz, JOURNAL OF MATERIALS CHEMISTRY A, 2, 8705-8711 (2014). (DOI: 10.1039/c4ta01280a) abstract

Thermal conductivity of highly asymmetric binary mixtures: how important are heat/mass coupling effects?, Jeff Armstrong and Fernando Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 12307-12316 (2014). (DOI: 10.1039/c4cp00818a) abstract

Graphene mechanics: II. Atomic stress distribution during indentation until rupture, Bogdan I. Costescu and Frauke Graeter, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 12582-12590 (2014). (DOI: 10.1039/c3cp55341h) abstract

Graphene mechanics: I. Efficient first principles based Morse potential, Bogdan I. Costescu and Ilona B. Baldus and Frauke Graeter, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 12591-12598 (2014). (DOI: 10.1039/c3cp55340j) abstract

Assembly of responsive-shape coated nanoparticles at water surfaces, J. Matthew D. Lane and Gary S. Grest, NANOSCALE, 6, 5132-5137 (2014). (DOI: 10.1039/c3nr04658c) abstract

How reliable is the ReaxFF Potential for Describing the Structure of Alkanethiols on Gold? A Molecular Dynamics Study, V. Vasumathi and Maria Natalia D. S. Cordeiro, 2ND INTERNATIONAL CONFERENCE ON MATHEMATICAL MODELING IN PHYSICAL SCIENCES 2013 (IC-MSQUARE 2013), 490, 012006 (2014). (DOI: 10.1088/1742-6596/490/1/012006) abstract

Molecular Dynamics Studies of Spalling and Melting in Shocked Nanocrystalline Pb, Meizhen Xiang and Haibo Hu and Jun Chen, ADVANCES IN FRACTURE AND DAMAGE MECHANICS XII, 577-578, 613-616 (2014). (DOI: 10.4028/www.scientific.net/KEM.577-578.613) abstract

Strain localization in glassy polymers under cylindrical confinement, Amit Shavit and Robert A. Riggleman, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 10301-10309 (2014). (DOI: 10.1039/c3cp55330b) abstract

Self-assembly and cooperative dynamics of a model colloidal gel network, Jader Colombo and Emanuela Del Gado, SOFT MATTER, 10, 4003-4015 (2014). (DOI: 10.1039/c4sm00219a) abstract

Computational Study of P3HT/C-60-Fullerene Miscibility, David M. Huang, AUSTRALIAN JOURNAL OF CHEMISTRY, 67, 585-591 (2014). (DOI: 10.1071/CH13518) abstract

Electronic band Structure and Photoemission Spectra of Graphene on Silicon Substrate, Brahmanandam Javvaji and Abhilash Ravikumar and B. M. Shenoy and D. Roy Mahapatra and M. R. Rahman and G. M. Hegde, PHYSICS AND SIMULATION OF OPTOELECTRONIC DEVICES XXII, 8980, 89801B (2014). (DOI: 10.1117/12.2042576) abstract

Investigate Mechanical Behavior of Gold Nanowire with Defect, Jia-Lin Tsai and Cheng-Fong Hong, QUANTUM, NANO, MICRO TECHNOLOGIES AND APPLIED RESEARCHES, 481, 49-54 (2014). (DOI: 10.4028/www.scientific.net/AMM.481.49) abstract

Self-assembly of reconfigurable colloidal molecules, Daniel Ortiz and Kevin L. Kohlstedt and Trung Dac Nguyen and Sharon C. Glotzer, SOFT MATTER, 10, 3541-3552 (2014). (DOI: 10.1039/c4sm00026a) abstract

Aggregation dynamics, structure, and mechanical properties of bigels, L. Di Michele and D. Fiocco and F. Varrato and S. Sastry and E. Eiser and G. Foffi, SOFT MATTER, 10, 3633-3648 (2014). (DOI: 10.1039/c3sm52558a) abstract

Tensile behavior of heat welded CNT network structures, Alper T. Celebi and Mesut Kirca and Cengiz Baykasoglu and Ata Mugan and Albert C. To, COMPUTATIONAL MATERIALS SCIENCE, 88, 14-21 (2014). (DOI: 10.1016/j.commatsci.2014.02.040) abstract

Plastic deformation of a porous bcc metal containing nanometer sized voids, C. J. Ruestes and E. M. Bringa and A. Stukowski and J. F. Rodriguez Nieva and Y. Tang and M. A. Meyers, COMPUTATIONAL MATERIALS SCIENCE, 88, 92-102 (2014). (DOI: 10.1016/j.commatsci.2014.02.047) abstract

Mechanical properties of polycrystalline boron-nitride nanosheets, Bohayra Mortazavi and Gianaurelio Cuniberti, RSC ADVANCES, 4, 19137-19143 (2014). (DOI: 10.1039/c4ra01103a) abstract

Current State-of-the-Art Molecular Dynamics Methods and Applications, Dimitrios Vlachakis and Elena Bencurova and Nikitas Papangelopoulos and Sophia Kossida, ADVANCES IN PROTEIN CHEMISTRY AND STRUCTURAL BIOLOGY, VOL 94, 94, 269-313 (2014). (DOI: 10.1016/B978-0-12-800168-4.00007-X) abstract

Computational Approaches and Resources in Single Amino Acid Substitutions Analysis Toward Clinical Research, C. George Priya Doss and Chiranjib Chakraborty and Vaishnavi Narayan and D. Thirumal Kumar, ADVANCES IN PROTEIN CHEMISTRY AND STRUCTURAL BIOLOGY, VOL 94, 94, 365-423 (2014). (DOI: 10.1016/B978-0-12-800168-4.00010-X) abstract

Phase transitions of a water overlayer on charged graphene: from electromelting to electrofreezing, Xueyan Zhu and Quanzi Yuan and Ya-Pu Zhao, NANOSCALE, 6, 5432-5437 (2014). (DOI: 10.1039/c3nr06596k) abstract

Force field for ZIF-8 flexible frameworks: atomistic simulation of adsorption, diffusion of pure gases as CH4, H-2, CO2 and N-2, Xuanjun Wu and Jin Huang and Weiquan Cai and Mietek Jaroniec, RSC ADVANCES, 4, 16503-16511 (2014). (DOI: 10.1039/c4ra00664j) abstract

The role of substrate interactions in the modification of surface forces by self-assembled monolayers, B. W. Ewers and J. D. Batteas, RSC ADVANCES, 4, 16803-16812 (2014). (DOI: 10.1039/c4ra01427h) abstract

Molecular dynamics simulation of confined n-alkanes: ordered structure and crystalline bridges, Xuan Zheng and Hongtao Zhu and Anh Kiet Tieu and Kuiyu Chen, INTERNATIONAL JOURNAL OF SURFACE SCIENCE AND ENGINEERING, 8, 201-212 (2014). abstract

A multiscale approach to determine binding energy distribution on a strained surface, Zilu Wang and Liyan Zhu and Jinlan Wang and Feng Ding, NANOSCALE, 6, 4857-4863 (2014). (DOI: 10.1039/c3nr04497a) abstract

Shear dynamics of nanoconfined ionic liquids, Filippo Federici Canova and Hiroki Matsubara and Masashi Mizukami and Kazue Kurihara and Alexander L. Shluger, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 8247-8256 (2014). (DOI: 10.1039/c4cp00005f) abstract

Free energy analysis along the stalk mechanism of membrane fusion, Shuhei Kawamoto and Wataru Shinoda, SOFT MATTER, 10, 3048-3054 (2014). (DOI: 10.1039/c3sm52344f) abstract

What are grain boundary structures in graphene?, Zheng-Lu Li and Zhi- Ming Li and Hai-Yuan Cao and Ji-Hui Yang and Qiang Shu and Yue-Yu Zhang and H. J. Xiang and X. G. Gong, NANOSCALE, 6, 4309-4315 (2014). (DOI: 10.1039/c3nr06823d) abstract

Size and density avalanche scaling near jamming, Roberto Arevalo and Massimo Pica Ciamarra, SOFT MATTER, 10, 2728-2732 (2014). (DOI: 10.1039/c3sm53134a) abstract

Molecular Dynamics Simulation of the Crystal Orientation and Temperature Influences in the Hardness on Monocrystalline Silicon, Hongwei Zhao and Peng Zhang and Chengli Shi and Chuang Liu and Lei Han and Hongbing Cheng and Luquan Ren, JOURNAL OF NANOMATERIALS, 365642 (2014). (DOI: 10.1155/2014/365642) abstract

MoS2 nanoresonators: intrinsically better than graphene?, Jin-Wu Jiang and Harold S. Park and Timon Rabczuk, NANOSCALE, 6, 3618-3625 (2014). (DOI: 10.1039/c3nr05991j) abstract

Effect of the electric field on the mechanical properties of gallium nitride nanowires, Jin Zhang and Chengyuan Wang, EPL, 105, 28004 (2014). (DOI: 10.1209/0295-5075/105/28004) abstract

Rupture mechanism of liquid crystal thin films realized by large-scale molecular simulations, Trung Dac Nguyen and Jan-Michael Y. Carrillo and Michael A. Matheson and W. Michael Brown, NANOSCALE, 6, 3083-3096 (2014). (DOI: 10.1039/c3nr05413f) abstract

Multiscale modeling of thermal conductivity of polycrystalline graphene sheets, Bohayra Mortazavi and Markus Poetschke and Gianaurelio Cuniberti, NANOSCALE, 6, 3344-3352 (2014). (DOI: 10.1039/c3nr06388g) abstract

An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method, S. Nouranian and M. A. Tschopp and S. R. Gwaltney and M. I. Baskes and M. F. Horstemeyer, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 6233-6249 (2014). (DOI: 10.1039/c4cp00027g) abstract

Molecular dynamics simulation of polycrystal silver nanowires under tensile deformation, Yuan Lin and Jing Peng and Liu Yan-Hua and Xu Zhen-Hai and Shan De-Bin and Guo Bin, ACTA PHYSICA SINICA, 63, 016201 (2014). (DOI: 10.7498/aps.63.016201) abstract

Interface structure and reactivity of water-oxidation Ru- polyoxometalate catalysts on functionalized graphene electrodes, Changru Ma and Simone Piccinin and Stefano Fabris, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 5333-5341 (2014). (DOI: 10.1039/c3cp54943g) abstract

Identification of materials' binding peptide sequences guided by a MALDI-ToF MS depletion assay, Sascha Steckbeck and Julian Schneider and Linda Wittig and Klaus Rischka and Ingo Grunwald and Lucio Colombi Ciacchi, ANALYTICAL METHODS, 6, 1501-1509 (2014). (DOI: 10.1039/c3ay42042f) abstract

First-Principles and Kinetic Monte Carlo Simulation Studies of the Reactivity of Tc(0001), MoTc(111) and MoTc(110) Surfaces, Eunja Kim and Philippe F. Weck and Christopher D. Taylor and Olayinka Olatunji-Ojo and Xiang-Yang Liu and Edward Mausolf and Gordon D. Jarvinen and Kenneth R. Czerwinski, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 161, C83-C88 (2014). (DOI: 10.1149/2.097401jes) abstract

Non-equilibrium effects evidenced by vibrational spectra during the coil-to-globule transition in poly(N-isopropylacrylamide) subjected to an ultrafast heating-cooling cycle, Sanket A. Deshmukh and Ganesh Kamath and Kamlesh J. Suthar and Derrick C. Mancini and Subramanian K. R. S. Sankaranarayanan, SOFT MATTER, 10, 1462-1480 (2014). (DOI: 10.1039/c3sm51750k) abstract

Phase behaviour of active Brownian particles: the role of dimensionality, Joakim Stenhammar and Davide Marenduzzo and Rosalind J. Allen and Michael E. Cates, SOFT MATTER, 10, 1489-1499 (2014). (DOI: 10.1039/c3sm52813h) abstract

Dynamic structure of unentangled polymer chains in the vicinity of non- attractive nanoparticles, Ying Li and Martin Kroeger and Wing Kam Liu, SOFT MATTER, 10, 1723-1737 (2014). (DOI: 10.1039/c3sm51564h) abstract

Predictive modeling of post bioprinting structure formation, Matthew McCune and Ashkan Shafiee and Gabor Forgacs and Ioan Kosztin, SOFT MATTER, 10, 1790-1800 (2014). (DOI: 10.1039/c3sm52806e) abstract

Polymer directed aggregation and dispersion of anisotropic nanoparticles, Tarak K. Patra and Jayant K. Singh, SOFT MATTER, 10, 1823-1830 (2014). (DOI: 10.1039/c3sm52216d) abstract

Structure of Lennard-Jones nanowires encapsulated by carbon nanotubes, Wu Wen-Qian and Tian Ming-Li and Chen Hang-Yan and Yuan Qing-Hong and Sun De-Yan, CHINESE PHYSICS B, 23, 016104 (2014). (DOI: 10.1088/1674-1056/23/1/016104) abstract

Exploration on structure and stability of polypropylene during heating and cooling processes in terms of molecular dynamics simulations, Wenwen Guan and Jinjian Wang and Xiaolei Zhu and Xiaohua Lu, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1027, 142-150 (2014). (DOI: 10.1016/j.comptc.2013.11.014) abstract

Influence of isotropic and biaxial strain on proton conduction in Y-doped BaZrO3: a reactive molecular dynamics study, Alistar Ottochian and Guilhem Dezanneau and Clement Gilles and Paolo Raiteri and Chris Knight and Julian D. Gale, JOURNAL OF MATERIALS CHEMISTRY A, 2, 3127-3133 (2014). (DOI: 10.1039/c3ta12800h) abstract

Controlling local packing and growth in calcium-silicate-hydrate gels, Katerina Ioannidou and Roland J. -M. Pellenq and Emanuela Del Gado, SOFT MATTER, 10, 1121-1133 (2014). (DOI: 10.1039/c3sm52232f) abstract

Strong influence of branching on the early stage of nucleation and crystal formation of fast cooled ultralong n-alkanes as revealed by computer simulation, Sara Sanmartin and Javier Ramos and Juan Francisco Vega and Javier Martinez-Salazar, EUROPEAN POLYMER JOURNAL, 50, 190-199 (2014). (DOI: 10.1016/j.eurpolymj.2013.10.027) abstract

Molecular dynamics studies of poly(N-isopropylacrylamide) endgrafted on the surfaces of model slab pores, Liane Lorbeer and Mohammad Alaghemandi and Eckhard Spohr, JOURNAL OF MOLECULAR LIQUIDS, 189, 57-62 (2014). (DOI: 10.1016/j.molliq.2013.05.022) abstract

Elastic properties and large deformation of two-dimensional silicene nanosheets using molecular dynamics, R. Ansari and S. Rouhi and S. Ajori, SUPERLATTICES AND MICROSTRUCTURES, 65, 64-70 (2014). (DOI: 10.1016/j.spmi.2013.10.039) abstract

Molecular Dynamics Simulation of Solidification of Pd-Ni Clusters with Different Nickel Content, Chen Gang and Zhang Peng and Liu Hongwei, ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 926206 (2014). (DOI: 10.1155/2014/926206) abstract

Molecular dynamics simulation studies of structural and dynamical properties of rapidly quenched Al, B. Shen and C. Y. Liu and Y. Jia and G. Q. Yue and F. S. Ke and H. B. Zhao and L. Y. Chen and S. Y. Wang and C. Z. Wang and K. M. Ho, JOURNAL OF NON-CRYSTALLINE SOLIDS, 383, 13-20 (2014). (DOI: 10.1016/j.jnoncrysol.2013.05.004) abstract

Existence of a Glassy Layer in the Polymer-Nanosheet Interface: Evidence from Molecular Dynamics, Yangyang Gao and Jun Liu and Liqun Zhang and Dapeng Cao, MACROMOLECULAR THEORY AND SIMULATIONS, 23, 36-48 (2014). (DOI: 10.1002/mats.201300127) abstract

Thermodynamic modelling of liquids: CALPHAD approaches and contributions from statistical physics, Chandler A. Becker and John Agren and Marcello Baricco and Qing Chen and Sergei A. Decterov and Ursula R. Kattner and John H. Perepezko and Gernot R. Pottlacher and Malin Selleby, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 251, 33-52 (2014). (DOI: 10.1002/pssb.201350149) abstract

Substrate-Induced Variations of Molecular Packing, Dynamics, and Intermolecular Electronic Couplings in Pentacene Monolayers on the Amorphous Silica Dielectric, Lucas Viani and Chad Risko and Michael F. Toney and Dag W. Breiby and Jean-Luc Bredas, ACS NANO, 8, 690-700 (2014). (DOI: 10.1021/nn405399n) abstract

Capturing Wetting States in Nanopatterned Silicon, XiuMei Xu and Guy Vereecke and Chang Chen and Geoffrey Pourtois and Silvia Armini and Niels Verellen and Wei-Kang Tsai and Dong-Wook Kim and Eunsongyi Lee and Chang-You Lin and Pol Van Dorpe and Herbert Struyf and Frank Holsteyns and Victor Moshchalkov and Joseph Indekeu and Stefan De Gendt, ACS NANO, 8, 885-893 (2014). (DOI: 10.1021/nn405621w) abstract

Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica- Exchange, and Temperature-Acceleration, Cameron Abrams and Giovanni Bussi, ENTROPY, 16, 163-199 (2014). (DOI: 10.3390/e16010163) abstract

Highly Scalable and Memory Efficient Ultra-Coarse-Grained Molecular Dynamics Simulations, John. M. A. Grime and Gregory A. Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 423-431 (2014). (DOI: 10.1021/ct400727q) abstract

Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton Channel, Ruibin Liang and Jessica M. J. Swanson and Gregory A. Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 451-462 (2014). (DOI: 10.1021/ct400832r) abstract

Impact of segregation energetics on oxygen conductivity at ionic grain boundaries, Dilpuneet S. Aidhy and Yanwen Zhang and William J. Weber, JOURNAL OF MATERIALS CHEMISTRY A, 2, 1704-1709 (2014). (DOI: 10.1039/c3ta14128d) abstract

Scaling behavior and local structure of ion aggregates in single-ion conductors, Keran Lu and Joseph F. Rudzinski and W. G. Noid and Scott T. Milner and Janna K. Maranas, SOFT MATTER, 10, 978-989 (2014). (DOI: 10.1039/c3sm52671b) abstract

Absolute thermodynamic properties of molten salts using the two-phase thermodynamic (2PT) superpositioning method, Jin Wang and Brahmananda Chakraborty and Jacob Eapen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 3062-3069 (2014). (DOI: 10.1039/c3cp52632a) abstract

A many-body dissipative particle dynamics study of fluid-fluid spontaneous capillary displacement, Chen Chen and Kangjie Lu and Xuefeng Li and Jinfeng Dong and Juntao Lu and Lin Zhuang, RSC ADVANCES, 4, 6545-6555 (2014). (DOI: 10.1039/c3ra47275b) abstract

Measuring liquid crystal elastic constants with free energy perturbations, Abhijeet A. Joshi and Jonathan K. Whitmer and Orlando Guzman and Nicholas L. Abbott and Juan J. de Pablo, SOFT MATTER, 10, 882-893 (2014). (DOI: 10.1039/c3sm51919h) abstract

Orientational Ordering of Passivating Ligands on CdS Nanorods in Solution Generates Strong Rod-Rod Interactions, Asaph Widmer-Cooper and Phillip Geissler, NANO LETTERS, 14, 57-65 (2014). (DOI: 10.1021/nl403067p) abstract

Grain Boundary Segregation of Interstitial and Substitutional Impurity Atoms in Alpha-Iron, M. Rajagopalan and M. A. Tschopp and K. N. Solanki, JOM, 66, 129-138 (2014). (DOI: 10.1007/s11837-013-0807-9) abstract

Mitigating impact/blast energy via a novel nanofluidic energy capture mechanism, Baoxing Xu and Yu Qiao and Xi Chen, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 62, 194-208 (2014). (DOI: 10.1016/j.jmps.2013.09.022) abstract

Structure and dynamics of CO2 and N-2 in a tetracyanoborate based ionic liquid, Hongjun Liu and Sheng Dai and De-en Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 1909-1913 (2014). (DOI: 10.1039/c3cp54326a) abstract

Molecular mobility on graphene nanoribbons, M. Jafary-Zadeh and C. D. Reddy and Y. -W. Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 2129-2135 (2014). (DOI: 10.1039/c3cp54095b) abstract

Interleaflet sliding in lipidic bilayers under shear flow: comparison of the gel and fluid phases using reversed non-equilibrium molecular dynamics simulations, Kerstin Falk and Nicolat Fillot and Ana-Maria Sfarghiu and Yves Berthier and Claire Loison, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 2154-2166 (2014). (DOI: 10.1039/c3cp53238k) abstract

Mechanical properties of hydrogen functionalized graphene under shear deformation: A molecular dynamics study, A. Hadizadeh Kheirkhah and E. Saeivar Iranizad and M. Raeisi and A. Rajabpour, SOLID STATE COMMUNICATIONS, 177, 98-102 (2014). (DOI: 10.1016/j.ssc.2013.10.004) abstract

Accelerating incremental checkpointing for extreme-scale computing, Kurt B. Ferreira and Rolf Riesen and Patrick Bridges and Dorian Arnold and Ron Brightwell, FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF GRID COMPUTING AND ESCIENCE, 30, 66-77 (2014). (DOI: 10.1016/j.future.2013.04.017) abstract

Wave propagation in 2D random granular media, Mohith Manjunath and Amnaya P. Awasthi and Philippe H. Geubelle, PHYSICA D-NONLINEAR PHENOMENA, 266, 42-48 (2014). (DOI: 10.1016/j.physd.2013.10.004) abstract

Atomistic view of thin Ni/Ni3Al (001) under uniaxial tension of twist grain boundaries, Chengyan Liu and Fei Wang and Pengfei Yuan and Zhengxiao Guo and Jingui Yu and Yu Jia, RSC ADVANCES, 4, 4552-4557 (2014). (DOI: 10.1039/c3ra45393f) abstract

Tuning heterogeneous poly(dopamine) structures and mechanics: in silico covalent cross-linking and thin film nanoindentation, Shangchao Lin and Chun-Teh Chen and Igor Bdikin and Vincent Ball and Jose Gracio and Markus J. Buehler, SOFT MATTER, 10, 457-464 (2014). (DOI: 10.1039/c3sm51810h) abstract

Structures and stabilities of small carbon interstitial clusters in cubic silicon carbide, Chao Jiang and Dane Morgan and Izabela Szlufarska, ACTA MATERIALIA, 62, 162-172 (2014). (DOI: 10.1016/j.actamat.2013.09.044) abstract

Methods and numerical aspects of nanoscopic contact area estimation in atomistic tribological simulations, S. Eder and A. Vernes and G. Betz, COMPUTER PHYSICS COMMUNICATIONS, 185, 217-228 (2014). (DOI: 10.1016/j.cpc.2013.09.021) abstract

Thermal anisotropy in nano-crystalline MoS2 thin films, Chris Muratore and Vikas Varshney and Jamie J. Gengler and Jianjun Hu and John E. Bultman and Ajit K. Roy and Barry L. Farmer and Andrey A. Voevodin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 1008-1014 (2014). (DOI: 10.1039/c3cp53746c) abstract

Peridynamic State-Based Models and the Embedded-Atom Model, Pablo Seleson and Michael L. Parks and Max Gunzburger, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 15, 179-205 (2014). (DOI: 10.4208/cicp.081211.300413a) abstract

Comparison and Evaluation of Spectral Energy Methods for Predicting Phonon Properties, J. M. Larkin and J. E. Turney and A. D. Massicotte and C. H. Amon and A. J. H. McGaughey, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 11, 249-256 (2014). (DOI: 10.1166/jctn.2014.3345) abstract

A Study on Material Removal Caused by Phase Transformation of Monocrystalline Silicon During Nanocutting Process via Molecular Dynamics Simulation, Peng Zhang and Hongwei Zhao and Lin Zhang and Chengli Shi and Hu Huang, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 11, 291-296 (2014). (DOI: 10.1166/jctn.2014.3350) abstract

A molecular dynamics study about graphite and boron coated graphite at reactor temperatures, Turgay Korkut, ANNALS OF NUCLEAR ENERGY, 63, 100-106 (2014). (DOI: 10.1016/j.anucene.2013.07.036) abstract

Molecular dynamics simulation of graphene sheets joining under ion beam irradiation, Xin Wu and Haiyan Zhao and Minlin Zhong and Hidekazu Murakawa and Masahiro Tsukamoto, CARBON, 66, 31-38 (2014). (DOI: 10.1016/j.carbon.2013.08.027) abstract

Orientation dependence of the fracture behavior of graphene, Young I. Jhon and Young Min Jhon and Geun Y. Yeom and Myung S. Jhon, CARBON, 66, 619-628 (2014). (DOI: 10.1016/j.carbon.2013.09.051) abstract

Copper(II) binding to flexible triethanolamine-core PAMAM dendrimers: a combined experimental/in silico approach, Maria Francesca Ottaviani and Michela Cangiotti and Alberto Fattori and Concetta Coppola and Paola Posocco and Erik Laurini and Xiaoxuan Liu and Cheng Liu and Maurizio Fermeglia and Ling Peng and Sabrina Pricl, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 685-694 (2014). (DOI: 10.1039/c3cp54005g) abstract

Bending properties of Ag nanowires with pre-existing surface defects, H. F. Zhan and Y. T. Gu and C. Yan and P. K. D. V. Yarlagadda, COMPUTATIONAL MATERIALS SCIENCE, 81, 45-51 (2014). (DOI: 10.1016/j.commatsci.2013.05.032) abstract

Molecular dynamics simulation of the grain boundary sliding behaviour for Al Sigma 5 (210), Kuiyu Cheng and Kiet Tieu and Cheng Lu and Xuan Zheng and Hongtao Zhu, COMPUTATIONAL MATERIALS SCIENCE, 81, 52-57 (2014). (DOI: 10.1016/j.commatsci.2013.05.005) abstract

The influence of residual stress on incipient plasticity in single- crystal copper thin film under nanoindentation, Kun Sun and Weitao Shen and Lifeng Ma, COMPUTATIONAL MATERIALS SCIENCE, 81, 226-232 (2014). (DOI: 10.1016/j.commatsci.2013.08.026) abstract

The size effect in mechanical properties of finite-sized graphene nanoribbon, Yanbiao Chu and Tarek Ragab and Cemal Basaran, COMPUTATIONAL MATERIALS SCIENCE, 81, 269-274 (2014). (DOI: 10.1016/j.commatsci.2013.08.016) abstract

Structure and thermomechanical behavior of bent GaN nanowires, Kwangsub Jung and Maenghyo Cho and Min Zhou, COMPUTATIONAL MATERIALS SCIENCE, 81, 524-529 (2014). (DOI: 10.1016/j.commatsci.2013.09.008) abstract

Dynamic compression of foam supported plates impacted by high velocity soil, T. Liu and H. N. G. Wadley and V. S. Deshpande, INTERNATIONAL JOURNAL OF IMPACT ENGINEERING, 63, 88-105 (2014). (DOI: 10.1016/j.ijimpeng.2013.08.004) abstract

Heat conduction in extended X-junctions of single-walled carbon nanotubes, Xueming Yang and Dongci Chen and Yarong Du and Albert C. To, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 75, 123-129 (2014). (DOI: 10.1016/j.jpcs.2013.09.009) abstract

Efficient parallel CFD-DEM simulations using OpenMP, Amit Amritkar and Surya Deb and Danesh Tafti, JOURNAL OF COMPUTATIONAL PHYSICS, 256, 501-519 (2014). (DOI: 10.1016/j.jcp.2013.09.007) abstract

Chemical compositions of improved model asphalt systems for molecular simulations, Derek D. Li and Michael L. Greenfield, FUEL, 115, 347-356 (2014). (DOI: 10.1016/j.fuel.2013.07.012) abstract


2013

Self-Healing Vesicles Deposit Lipid-Coated Janus Particles into Nanoscopic Trenches, Xin Yong and Emily J. Crabb and Nicholas M. Moellers and Anna C. Balazs, LANGMUIR, 29, 16066-16074 (2013). (DOI: 10.1021/la4039182) abstract

Energetics of vacancy segregation to symmetric tilt grain boundaries in hexagonal closed pack materials, M. A. Bhatia and K. N. Solanki, JOURNAL OF APPLIED PHYSICS, 114, 244309 (2013). (DOI: 10.1063/1.4858401) abstract

Helium bubble bursting in tungsten, Faiza Sefta and Niklas Juslin and Brian D. Wirth, JOURNAL OF APPLIED PHYSICS, 114, 243518 (2013). (DOI: 10.1063/1.4860315) abstract

Effect of chain flexibility on master curve behavior for diffusion coefficient, Joanne Budzien and Julieanne V. Heffernan and John D. McCoy, JOURNAL OF CHEMICAL PHYSICS, 139, 244501 (2013). (DOI: 10.1063/1.4851437) abstract

Self-assembly of an amphiphilic macromolecule under spherical confinement: An efficient route to generate hollow nanospheres, A. A. Glagoleva and V. V. Vasilevskaya and K. Yoshikawa and A. R. Khokhlov, JOURNAL OF CHEMICAL PHYSICS, 139, 244901 (2013). (DOI: 10.1063/1.4839795) abstract

Pressure dependence of Kapitza resistance at gold/water and silicon/water interfaces, An Pham and Murat Barisik and BoHung Kim, JOURNAL OF CHEMICAL PHYSICS, 139, 244702 (2013). (DOI: 10.1063/1.4851395) abstract

Interfacial Dynamic Length Scales in the Glass Transition of a Model Freestanding Polymer Film and Their Connection to Cooperative Motion, Ryan J. Lang and David S. Simmons, MACROMOLECULES, 46, 9818-9825 (2013). (DOI: 10.1021/ma401525q) abstract

The effect of nanoparticles on thin film elasto-hydrodynamic lubrication, Hamed Ghaednia and Hasan Babaei and Robert L. Jackson and Michael J. Bozack and J. M. Khodadadi, APPLIED PHYSICS LETTERS, 103, 263111 (2013). (DOI: 10.1063/1.4858485) abstract

Molecular dynamics simulations of disjoining pressure effect in ultra- thin water film on a metal surface, H. Hu and Y. Sun, APPLIED PHYSICS LETTERS, 103, 263110 (2013). (DOI: 10.1063/1.4858469) abstract

Core-shell nanowire serves as heat cable, Yue-Yang Liu and Wu-Xing Zhou and Li-Ming Tang and Ke-Qiu Chen, APPLIED PHYSICS LETTERS, 103, 263118 (2013). (DOI: 10.1063/1.4859935) abstract

Mechanical behavior of water filled C60, K. Min and A. Barati Farimani and N. R. Aluru, APPLIED PHYSICS LETTERS, 103, 263112 (2013). (DOI: 10.1063/1.4858486) abstract

Adapting SAFT-gamma perturbation theory to site-based molecular dynamics simulation. I. Homogeneous fluids, Ahmadreza F. Ghobadi and J. Richard Elliott, JOURNAL OF CHEMICAL PHYSICS, 139, 234104 (2013). (DOI: 10.1063/1.4838457) abstract

Resonant behavior in heat transfer across weak molecular interfaces, Sophia R. Sklan and P. Alex Greaney and Jeffrey C. Grossman, JOURNAL OF APPLIED PHYSICS, 114, 234308 (2013). (DOI: 10.1063/1.4851035) abstract

Tunable giant anisotropic diffusion of water sub-monolayers between graphene layers, Liang Xu and Yuan-zhong Hu and Tian-bao Ma and Hui Wang, NANOTECHNOLOGY, 24, 505504 (2013). (DOI: 10.1088/0957-4484/24/50/505504) abstract

MICROSTRUCTURAL EVOLUTION OF SiC DURING MELTING PROCESS, Wanjun Yan and Quan Xie and Tinghong Gao and Xiaotian Guo, MODERN PHYSICS LETTERS B, 27, 1350231 (2013). (DOI: 10.1142/S021798491350231X) abstract

Mechanical behavior of FCC single crystals at finite temperatures in the presence of point defects, I. Salehinia and D. F. Bahr, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 588, 340-346 (2013). (DOI: 10.1016/j.msea.2013.09.059) abstract

Assembly of a Noncovalent DNA Junction on Graphene Sheets and Electron Transport Characteristics, Alfredo D. Bobadilla and Jorge M. Seminario, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 26441-26453 (2013). (DOI: 10.1021/jp408692p) abstract

Highly Shocked Polymer Bonded Explosives at a Nonplanar Interface: Hot- Spot Formation Leading to Detonation, Qi An and William A. Goddard III and Sergey V. Zybin and Andres Jaramillo-Botero and Tingting Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 26551-26561 (2013). (DOI: 10.1021/jp404753v) abstract

Comparison of scalable fast methods for long-range interactions, Axel Arnold and Florian Fahrenberger and Christian Holm and Olaf Lenz and Matthias Bolten and Holger Dachsel and Rene Halver and Ivo Kabadshow and Franz Gaehler and Frederik Heber and Julian Iseringhausen and Michael Hofmann and Michael Pippig and Daniel Potts and Godehard Sutmann, PHYSICAL REVIEW E, 88, 063308 (2013). (DOI: 10.1103/PhysRevE.88.063308) abstract

Superlubric to stick-slip sliding of incommensurate graphene flakes on graphite, M. M. van Wijk and M. Dienwiebel and J. W. M. Frenken and A. Fasolino, PHYSICAL REVIEW B, 88, 235423 (2013). (DOI: 10.1103/PhysRevB.88.235423) abstract

Effect of inertia on sheared disordered solids: Critical scaling of avalanches in two and three dimensions, K. Michael Salerno and Mark O. Robbins, PHYSICAL REVIEW E, 88, 062206 (2013). (DOI: 10.1103/PhysRevE.88.062206) abstract

Wetting kinetics of water nano-droplet containing non-surfactant nanoparticles: A molecular dynamics study, Gui Lu and Han Hu and Yuanyuan Duan and Ying Sun, APPLIED PHYSICS LETTERS, 103, 253104 (2013). (DOI: 10.1063/1.4837717) abstract

Atomistic investigation of structural and mechanical properties of silicon carbon nitride with different SiC/Si3N4 ratios, Ningbo Liao and Wei Xue and Hongming Zhou and Miao Zhang, MATERIALS CHEMISTRY AND PHYSICS, 143, 223-227 (2013). (DOI: 10.1016/j.matchemphys.2013.08.055) abstract

Revisiting dynamics near a liquid-liquid phase transition in Si and Ga: The fragile-to-strong transition, Samuel Cajahuaringa and Maurice de Koning and Alex Antonelli, JOURNAL OF CHEMICAL PHYSICS, 139 (2013). (DOI: 10.1063/1.4843415) abstract

Dynamics of a polyelectrolyte in simple shear flow, Kandiledath Jayasree and Raj Kumar Manna and Debapriya Banerjee and P. B. Sunil Kumar, JOURNAL OF CHEMICAL PHYSICS, 139 (2013). (DOI: 10.1063/1.4837218) abstract

High strain rate mechanical properties of a cross-linked epoxy across the glass transition, Timothy W. Sirk and Ketan S. Khare and Mir Karim and Joseph L. Lenhart and Jan W. Andzelm and Gregory B. McKenna and Rajesh Khare, POLYMER, 54, 7048-7057 (2013). (DOI: 10.1016/j.polymer.2013.10.051) abstract

On the Mechanism of Solvation Dynamics in Imidazolium-Based Ionic Liquids, Z. L. Terranova and S. A. Corcelli, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 15659-15666 (2013). (DOI: 10.1021/jp406419y) abstract

Living Clusters and Crystals from Low-Density Suspensions of Active Colloids, B. M. Mognetti and A. Saric and S. Angioletti-Uberti and A. Cacciuto and C. Valeriani and D. Frenkel, PHYSICAL REVIEW LETTERS, 111, 245702 (2013). (DOI: 10.1103/PhysRevLett.111.245702) abstract

Nanofluidic Osmotic Diodes: Theory and Molecular Dynamics Simulations, Clara B. Picallo and Simon Gravelle and Laurent Joly and Elisabeth Charlaix and Lyderic Bocquet, PHYSICAL REVIEW LETTERS, 111, 244501 (2013). (DOI: 10.1103/PhysRevLett.111.244501) abstract

A molecular dynamics study on tensile strength and failure modes of carbon nanotube junctions, Ming Li and Zhan Kang and Rui Li and Xianhong Meng and Yanjun Lu, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, 495301 (2013). (DOI: 10.1088/0022-3727/46/49/495301) abstract

Limit for thermal transport reduction in Si nanowires with nanoengineered corrugations, Sean E. Sullivan and Keng-Hua Lin and Stanislav Avdoshenko and Alejandro Strachan, APPLIED PHYSICS LETTERS, 103, 243107 (2013). (DOI: 10.1063/1.4844995) abstract

A combined molecular dynamics/micromechanics/finite element approach for multiscale constitutive modeling of nanocomposites with interface effects, B. J. Yang and H. Shin and H. K. Lee and H. Kim, APPLIED PHYSICS LETTERS, 103, 241903 (2013). (DOI: 10.1063/1.4819383) abstract

Enhancement of Lithium Ion Mobility in Ionic Liquid Electrolytes in Presence of Additives, Anirudh Deshpande and Lahiru Kariyawasam and Prashanta Dutta and Soumik Banerjee, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 25343-25351 (2013). (DOI: 10.1021/jp409498w) abstract

Tribochemistry of Phosphoric Acid Sheared between Quartz Surfaces: A Reactive Molecular Dynamics Study, Da-Chuan Yue and Tian-Bao Ma and Yuan-Zhong Hu and Jejoon Yeon and Adri C. T. van Duin and Hui Wang and Jianbin Luo, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 25604-25614 (2013). (DOI: 10.1021/jp406360u) abstract

Nitrogen Doping Mechanism in Small Diameter Single-Walled Carbon Nanotubes: Impact on Electronic Properties and Growth Selectivity, Hamid Reza Barzegar and Eduardo Gracia-Espino and Tiva Sharifi and Florian Nitze and Thomas Wagberg, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 25805-25816 (2013). (DOI: 10.1021/jp409518m) abstract

Nanowire Templated Semihollow Bicontinuous Graphene Scrolls: Designed Construction, Mechanism, and Enhanced Energy Storage Performance, Mengyu Yan and Fengchao Wang and Chunhua Han and Xinyu Ma and Xu Xu and Qinyou An and Lin Xu and Chaojiang Niu and Yunlong Zhao and Xiaocong Tian and Ping Hu and Hengan Wu and Liqiang Mai, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135, 18176-18182 (2013). (DOI: 10.1021/ja409027s) abstract

Conduction of water molecules through graphene bilayer, Yu Qiao and Xiang Xu and Hui Li, APPLIED PHYSICS LETTERS, 103, 233106 (2013). (DOI: 10.1063/1.4839255) abstract

Near-ideal strength in metal nanotubes revealed by atomistic simulations, Mingfei Sun and Fei Xiao and Chuang Deng, APPLIED PHYSICS LETTERS, 103, 231911 (2013). (DOI: 10.1063/1.4841995) abstract

Thermal conductivity of carbon nanocoils, Junhua Zhao and Jianyang Wu and Jin-Wu Jiang and Lixin Lu and Zhiliang Zhang and Timon Rabczuk, APPLIED PHYSICS LETTERS, 103, 233511 (2013). (DOI: 10.1063/1.4839396) abstract

Modified embedded-atom method used to derive interatomic potentials for defects and phase formation in the W-C system, P. H. Chen and K. Nordlund, PHYSICAL REVIEW B, 88, 214101 (2013). (DOI: 10.1103/PhysRevB.88.214101) abstract

Expansion dynamics of a self-avoiding polymer in a cylindrical pore, Youngkyun Jung and Chanil Jeon and Meesoon Ha and Bae-Yeun Ha, EPL, 104, 68003 (2013). (DOI: 10.1209/0295-5075/104/68003) abstract

Elucidating the kinetics of twin boundaries from thermal fluctuations, Dengke Chen and Yashashree Kulkarni, MRS COMMUNICATIONS, 3, 241-244 (2013). (DOI: 10.1557/mrc.2013.37) abstract

Granular flow in pebble-bed nuclear reactors: Scaling, dust generation, and stress, Chris H. Rycroft and Abdel Dehbi and Terttaliisa Lind and Salih Guentay, NUCLEAR ENGINEERING AND DESIGN, 265, 69-84 (2013). (DOI: 10.1016/j.nucengdes.2013.07.010) abstract

Developing community codes for materials modeling, Steven J. Plimpton and Julian D. Gale, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 17, 271-276 (2013). (DOI: 10.1016/j.cossms.2013.09.005) abstract

Considerations for choosing and using force fields and interatomic potentials in materials science and engineering, Chandler A. Becker and Francesca Tavazza and Zachary T. Trautt and Robert A. Buarque de Macedo, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 17, 277-283 (2013). (DOI: 10.1016/j.cossms.2013.10.001) abstract

Atomistic simulations of metallic microstructures, Diana Farkas, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 17, 284-297 (2013). (DOI: 10.1016/j.cossms.2013.11.002) abstract

NSF cyberinfrastructures: A new paradigm for advancing materials simulation, Ellad B. Tadmor and Ryan S. Elliott and Simon R. Phillpot and Susan B. Sinnott, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 17, 298-304 (2013). (DOI: 10.1016/j.cossms.2013.10.004) abstract

Permeance of H-2 through porous graphene from molecular dynamics, Hongjun Liu and Sheng Dai and De-en Jiang, SOLID STATE COMMUNICATIONS, 175, 101-105 (2013). (DOI: 10.1016/j.ssc.2013.07.004) abstract

Growth Dynamics for DNA-Guided Nanoparticle Crystallization, Subas Dhakal and Kevin L. Kohlstedt and George C. Schatz and Chad A. Mirkin and Monica Olvera de la Cruz, ACS NANO, 7, 10948-10959 (2013). (DOI: 10.1021/nn404476f) abstract

Influence of water on the tensile properties of amorphous silica: a reactive molecular dynamics simulation, Zhang Yun-An and Tao Jun-Yong and Chen Xun and Liu Bin, ACTA PHYSICA SINICA, 62, 246801 (2013). (DOI: 10.7498/aps.62.246801) abstract

Micro-scale modeling of excited granular ship cargos: A numerical approach, Christos C. Spandonidis and Kostas J. Spyrou, OCEAN ENGINEERING, 74, 22-36 (2013). (DOI: 10.1016/j.oceaneng.2013.09.015) abstract

A flexible algorithm for calculating pair interactions on SIMD architectures, Szilard Pall and Berk Hess, COMPUTER PHYSICS COMMUNICATIONS, 184, 2641-2650 (2013). (DOI: 10.1016/j.cpc.2013.06.003) abstract

GPU-accelerated Gibbs ensemble Monte Carlo simulations of Lennard- Jonesium, Jason Mick and Eyad Hailat and Vincent Russo and Kamel Rushaidat and Loren Schwiehert and Jeffrey Potoff, COMPUTER PHYSICS COMMUNICATIONS, 184, 2662-2669 (2013). (DOI: 10.1016/j.cpc.2013.06.020) abstract

MMonCa: An Object Kinetic Monte Carlo simulator for damage irradiation evolution and defect diffusion, Ignacio Martin-Bragado and Antonio Rivera and Gonzalo Valles and Jose Luis Gomez-Selles and Maria J. Caturla, COMPUTER PHYSICS COMMUNICATIONS, 184, 2703-2710 (2013). (DOI: 10.1016/j.cpc.2013.07.011) abstract

Implementing molecular dynamics on hybrid high performance computers- Three-body potentials, W. Michael Brown and Masako Yamada, COMPUTER PHYSICS COMMUNICATIONS, 184, 2785-2793 (2013). (DOI: 10.1016/j.cpc.2013.08.002) abstract

Reconsidering Dispersion Potentials: Reduced Cutoffs in Mesh-Based Ewald Solvers Can Be Faster Than Truncation, Rolf E. Isele-Holder and Wayne Mitchell and Jeff R. Hammond and Axel Kohlmeyer and Ahmed E. Ismail, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 5412-5420 (2013). (DOI: 10.1021/ct4004614) abstract

Probing the Statistical Validity of the Ductile-to-Brittle Transition in Metallic Nanowires Using GPU Computing, William R. French and Amulya K. Pervaje and Andrew P. Santos and Christopher R. Iacovella and Peter T. Cummings, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 5558-5566 (2013). (DOI: 10.1021/ct400885z) abstract

Crystallisation of ice in charged Pt nanochannel, X. X. Zhang and Y. J. Lu and M. Chen, MOLECULAR PHYSICS, 111, 3808-3814 (2013). (DOI: 10.1080/00268976.2013.793830) abstract

From atoms to product reliability: toward a generalized multiscale simulation approach, Louis Gerrer and Sanliang Ling and Salvatore Maria Amoroso and Plamen Asenov and Alexandre L. Shluger and Asen Asenov, JOURNAL OF COMPUTATIONAL ELECTRONICS, 12, 638-650 (2013). (DOI: 10.1007/s10825-013-0513-4) abstract

A molecular dynamics study on the effect of thermostat selection on the physical behavior of water molecules inside single walled carbon nanotubes, T. V. Sachin Krishnan and Jeetu S. Babu and Sarith P. Sathian, JOURNAL OF MOLECULAR LIQUIDS, 188, 42-48 (2013). (DOI: 10.1016/j.molliq.2013.09.015) abstract

A refined parameterization of the analytical Cd-Zn-Te bond-order potential, Donald K. Ward and Xiaowang Zhou and Bryan M. Wong and F. Patrick Doty, JOURNAL OF MOLECULAR MODELING, 19, 5469-5477 (2013). (DOI: 10.1007/s00894-013-2004-8) abstract

Using collective variables to drive molecular dynamics simulations, Giacomo Fiorin and Michael L. Klein and Jerome Henin, MOLECULAR PHYSICS, 111, 3345-3362 (2013). (DOI: 10.1080/00268976.2013.813594) abstract

Electronically coarse-grained molecular dynamics using quantum Drude oscillators, A. P. Jones and J. Crain and F. S. Cipcigan and V. P. Sokhan and M. Modani and G. J. Martyna, MOLECULAR PHYSICS, 111, 3465-3477 (2013). (DOI: 10.1080/00268976.2013.843032) abstract

Enhancing the plasticity of metallic glasses: Shear band formation, nanocomposites and nanoglasses investigated by molecular dynamics simulations, Karsten Albe and Yvonne Ritter and Daniel Sopu, MECHANICS OF MATERIALS, 67, 94-103 (2013). (DOI: 10.1016/j.mechmat.2013.06.004) abstract

Atomistic Simulations of Ultrashort Pulsed Laser Ablation of Polycrystalline Diamond, Z. Q. Li and J. Wang and T. Sun, CURRENT NANOSCIENCE, 9, 804-811 (2013). abstract

An embedded atom method potential of beryllium, Anupriya Agrawal and Rohan Mishra and Logan Ward and Katharine M. Flores and Wolfgang Windl, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 085001 (2013). (DOI: 10.1088/0965-0393/21/8/085001) abstract

Modified embedded-atom method interatomic potentials for pure Y and the V-Pd-Y ternary system, Won-Seok Ko and Byeong-Joo Lee, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 085008 (2013). (DOI: 10.1088/0965-0393/21/8/085008) abstract

Atomistic modeling of He embrittlement at grain boundaries of alpha-Fe: a common feature over different grain boundaries, T. Suzudo and M. Yamaguchi and T. Tsuru, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 085013 (2013). (DOI: 10.1088/0965-0393/21/8/085013) abstract

Coarse-grained simulation of molecular mechanisms of recovery in thermally activated shape-memory polymers, Brendan C. Abberton and Wing Kam Liu and Sinan Keten, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 2625-2637 (2013). (DOI: 10.1016/j.jmps.2013.08.003) abstract

MCCCS Towhee: a tool for Monte Carlo molecular simulation, Marcus G. Martin, MOLECULAR SIMULATION, 39, 1184-1194 (2013). (DOI: 10.1080/08927022.2013.828208) abstract

Experiences with the publicly available multipurpose simulation code, Music, Shaji Chempath and Tina Dueren and Lev Sarkisov and Randall Q. Snurr, MOLECULAR SIMULATION, 39, 1195-1204 (2013). (DOI: 10.1080/08927022.2013.819103) abstract

DL_MONTE: a general purpose program for parallel Monte Carlo simulation, J. A. Purton and J. C. Crabtree and S. C. Parker, MOLECULAR SIMULATION, 39, 1240-1252 (2013). (DOI: 10.1080/08927022.2013.839871) abstract

On the inner workings of Monte Carlo codes, David Dubbeldam and Ariana Torres-Knoop and Krista S. Walton, MOLECULAR SIMULATION, 39, 1253-1292 (2013). (DOI: 10.1080/08927022.2013.819102) abstract

Exploiting hierarchy parallelism for molecular dynamics on a petascale heterogeneous system, Qiang Wu and Canqun Yang and Tao Tang and Liquan Xiao, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 73, 1592-1604 (2013). (DOI: 10.1016/j.jpdc.2013.07.015) abstract

Investigation of the effects of methanol presence on characteristics of sulfonated aromatic electrolyte membranes: Molecular dynamics simulations, Ghasem Bahlakeh and Manouchehr Nikazar and Mohammad-Javad Hafezi and Mohammad Mahdi Hasani-Sadrabadi, JOURNAL OF POWER SOURCES, 243, 935-945 (2013). (DOI: 10.1016/j.jpowsour.2013.06.066) abstract

Mechanical properties of bioinspired bicontinuous nanocomposites, Xiao-Yu Sun and Qunyang Li and Yuantong Gu and Xi-Qiao Feng, COMPUTATIONAL MATERIALS SCIENCE, 80, 71-78 (2013). (DOI: 10.1016/j.commatsci.2013.04.012) abstract

Molecular simulations of self-assembly processes of amphiphiles in dilute solutions: the challenge for quantitative modelling, Arben Jusufi, MOLECULAR PHYSICS, 111, 3182-3192 (2013). (DOI: 10.1080/00268976.2013.826394) abstract

Molecular Simulation of Water Extraction into a Tri-n-Butylphosphate/n-Dodecane Solution, Xianggui Ye and Shengting Cui and Valmor F. de Almeida and Bamin Khomami, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 14835-14841 (2013). (DOI: 10.1021/jp409332b) abstract

Analysis of Molecular Clusters in Simulations of Lithium-Ion Battery Electrolytes, Craig M. Tenney and Randall T. Cygan, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 24673-24684 (2013). (DOI: 10.1021/jp4039122) abstract

Ab Initio Crystallization of Alkanes: Structure and Kinetics of Nuclei Formation, Hasan Zerze and Jeetain Mittal and Anthony J. McHugh, MACROMOLECULES, 46, 9151-9157 (2013). (DOI: 10.1021/ma401836b) abstract

Molecular Mechanism of Stabilization of Thin Films for Improved Water Evaporation Protection, George Yiapanis and Andrew J. Christofferson and Michael Plazzer and Michael P. Weir and Emma L. Prime and Greg G. Qiao and David H. Solomon and Irene Yarovsky, LANGMUIR, 29, 14451-14459 (2013). (DOI: 10.1021/la402275p) abstract

Nematic-Field-Driven Positioning of Particles in Liquid Crystal Droplets, Jonathan K. Whitmer and Xiaoguang Wang and Frederic Mondiot and Daniel S. Miller and Nicholas L. Abbott and Juan J. de Pablo, PHYSICAL REVIEW LETTERS, 111, 227801 (2013). (DOI: 10.1103/PhysRevLett.111.227801) abstract

Pathway for a low-temperature deposition of alpha-Al2O3: A molecular dynamics study, Jiri Houska, SURFACE & COATINGS TECHNOLOGY, 235, 333-341 (2013). (DOI: 10.1016/j.surfcoat.2013.07.062) abstract

Viscosity of liquid systems involving hydrogenated and fluorinated substances: Liquid mixtures of (hexane plus perfluorohexane), Pedro Morgado and Jana Black and J. Ben Lewis and Christopher R. Iacovella and Clare McCabe and Luis F. G. Martins and Eduardo J. M. Filipe, FLUID PHASE EQUILIBRIA, 358, 161-165 (2013). (DOI: 10.1016/j.fluid.2013.07.060) abstract

Investigation of temperature and pressure dependent equilibrium and transport properties of liquid acetone by molecular dynamics simulation, Mohammad Hadi Ghatee and Saiedeh Taslimian, FLUID PHASE EQUILIBRIA, 358, 226-232 (2013). (DOI: 10.1016/j.fluid.2013.08.015) abstract

Compressibility and pressure correlations in isotropic solids and fluids, J. P. Wittmer and H. Xu and P. Polinska and C. Gillig and J. Helfferich and F. Weysser and J. Baschnagel, EUROPEAN PHYSICAL JOURNAL E, 36, 1-17 (2013). (DOI: 10.1140/epje/i2013-13131-y) abstract

Computational study of imperfect networks using a coarse-grained model, Yelena R. Sliozberg and Tanya L. Chantawansri, JOURNAL OF CHEMICAL PHYSICS, 139, 194904 (2013). (DOI: 10.1063/1.4832140) abstract

Phase separation of mixed polymer brushes on surfaces with nonuniform curvature, Clarion Tung and A. Cacciuto, JOURNAL OF CHEMICAL PHYSICS, 139, 194902 (2013). (DOI: 10.1063/1.4829638) abstract

Twin Induced Sensitivity Enhancement of HMX versus Shock: A Molecular Reactive Force Field Simulation, Yushi Wen and Xianggui Xue and Xiaoqing Zhou and Feng Guo and Xinping Long and Yang Zhou and Hongzhen Li and Chaoyang Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 24368-24374 (2013). (DOI: 10.1021/jp4072795) abstract

Thermal stability of idealized folded carbyne loops, Steven W. Cranford, NANOSCALE RESEARCH LETTERS, 8 (2013). (DOI: 10.1186/1556-276X-8-490) abstract

Surface Composition/Organization of Ionic Liquids with Au Nanoparticles Revealed by High-Sensitivity Low-Energy Ion Scattering, Alan Kauling and Guenter Ebeling and Jonder Morais and Agilio Padua and Thomas Grehl and Hidde H. Brongersma and Jairton Dupont, LANGMUIR, 29, 14301-14306 (2013). (DOI: 10.1021/la403388b) abstract

A transition from localized shear banding to homogeneous superplastic flow in nanoglass, Sara Adibi and Zhen-Dong Sha and Paulo S. Branicio and Shailendra P. Joshi and Zi-Shun Liu and Yong-Wei Zhang, APPLIED PHYSICS LETTERS, 103, 211905 (2013). (DOI: 10.1063/1.4833018) abstract

Structure of nanoscale gas bubbles in metals, A. Caro and D. Schwen and E. Martinez, APPLIED PHYSICS LETTERS, 103, 213115 (2013). (DOI: 10.1063/1.4833775) abstract

The interplay between strain and size effects on the thermal conductance of grain boundaries in graphene, Shengjie Tang and Yashashree Kulkarni, APPLIED PHYSICS LETTERS, 103, 213113 (2013). (DOI: 10.1063/1.4833636) abstract

Efficient parallelization of short-range molecular dynamics simulations on many-core systems, R. Meyer, PHYSICAL REVIEW E, 88, 053309 (2013). (DOI: 10.1103/PhysRevE.88.053309) abstract

Curvature Effects on the Interfacial Capacitance of Carbon Nanotubes in an Ionic Liquid, Eunsu Paek and Alexander J. Pak and Gyeong S. Hwang, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 23539-23546 (2013). (DOI: 10.1021/jp408085w) abstract

Traction and nonequilibrium phase behavior of confined sheared liquids at high pressure, Chiara Gattinoni and David M. Heyes and Christian D. Lorenz and Daniele Dini, PHYSICAL REVIEW E, 88, 052406 (2013). (DOI: 10.1103/PhysRevE.88.052406) abstract

Superionic behavior in polyethylene-oxide-based single-ion conductors, Kan-Ju Lin and Janna K. Maranas, PHYSICAL REVIEW E, 88, 052602 (2013). (DOI: 10.1103/PhysRevE.88.052602) abstract

Computational Study of Nanoparticle Dispersion and Spatial Distribution in Polymer Matrix under Oscillatory Shear Flow, Yulong Chen and Li Liu and Qingyuan Yang and Shipeng Wen and Liqun Zhang and Chongli Zhong, LANGMUIR, 29, 13932-13942 (2013). (DOI: 10.1021/la4028496) abstract

Do Transport Properties of Entangled Linear Polymers Scale with Excess Entropy?, Evangelos Voyiatzis and Florian Mueller-Plathe and Michael C. Boehm, MACROMOLECULES, 46, 8710-8723 (2013). (DOI: 10.1021/ma401617z) abstract

Size-dependent elasticity of amorphous silica nanowire: A molecular dynamics study, Fenglin Yuan and Liping Huang, APPLIED PHYSICS LETTERS, 103, 201905 (2013). (DOI: 10.1063/1.4830038) abstract

Microsegregation effects on the thermal conductivity of silicon- germanium alloys, Yongjin Lee and Gyeong S. Hwang, JOURNAL OF APPLIED PHYSICS, 114, 174910 (2013). (DOI: 10.1063/1.4828884) abstract

Fracture and buckling of piezoelectric nanowires subject to an electric field, Jin Zhang and Chengyuan Wang and Sondipon Adhikari, JOURNAL OF APPLIED PHYSICS, 114, 174306 (2013). (DOI: 10.1063/1.4829277) abstract

Effect of confinement on the solid-liquid coexistence of Lennard-Jones Fluid, Chandan K. Das and Jayant K. Singh, JOURNAL OF CHEMICAL PHYSICS, 139, 174706 (2013). (DOI: 10.1063/1.4827397) abstract

Thermal transpiration through single walled carbon nanotubes and graphene channels, Joe Francis Thekkethala and Sarith P. Sathian, JOURNAL OF CHEMICAL PHYSICS, 139, 174712 (2013). (DOI: 10.1063/1.4828705) abstract

Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 1. Molecular Dynamics Simulations, Tingting Qi and Charles W. Bauschlicher Jr. and John W. Lawson and Tapan G. Desai and Evan J. Reed, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 11115-11125 (2013). (DOI: 10.1021/jp4081096) abstract

Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 2. Elementary Reaction Paths, Charles W. Bauschlicher Jr. and Tingting Qi and Evan J. Reed and Antonin Lenfant and John W. Lawson and Tapan G. Desai, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 11126-11135 (2013). (DOI: 10.1021/jp406786a) abstract

Correspondence between Cluster-Ion and Bulk Solution Thermodynamic Properties: On the Validity of the Cluster-Pair-Based Approximation, Lukas Vlcek and Ariel A. Chialvo and J. Michael Simonson, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 11328-11338 (2013). (DOI: 10.1021/jp408632e) abstract

Ellipsoidal Janus Nanoparticles Adsorbed at the Water-Oil Interface: Some Evidence of Emergent Behavior, Xuan-Cuong Luu and Jing Yu and Alberto Striolo, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 13922-13929 (2013). (DOI: 10.1021/jp407495z) abstract

Molecular Simulation of Electrolyte-Induced Interfacial Interaction between SDS/Graphene Assemblies, Bin Wu and Xiaoning Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 23216-23223 (2013). (DOI: 10.1021/jp4038842) abstract

Toward Determination of the New Hydrogen Hydrate Clathrate Structures, Grigory S. Smirnov and Vladimir V. Stegailov, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4, 3560-3564 (2013). (DOI: 10.1021/jz401669d) abstract

Connectivity-Based Parallel Replica Dynamics for Chemically Reactive Systems: From Femtoseconds to Microseconds, Kaushik L. Joshi and Sumathy Raman and Adri C. T. van Duin, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4, 3792-3797 (2013). (DOI: 10.1021/jz4019223) abstract

Thermal transport in lattice-constrained 2D hybrid graphene heterostructures, Jun Song and Nikhil V. Medhekar, JOURNAL OF PHYSICS- CONDENSED MATTER, 25, 445007 (2013). (DOI: 10.1088/0953-8984/25/44/445007) abstract

Effect of Water on Structural and Frictional Properties of Self Assembled Monolayers, Leyla Ramin and Ahmad Jabbarzadeh, LANGMUIR, 29, 13367-13378 (2013). (DOI: 10.1021/la403321a) abstract

Transiting the Molecular Potential Energy Surface along Low Energy Pathways: The TRREAT Algorithm, Carlos Campana and Ronald E. Miller, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 2502-2513 (2013). (DOI: 10.1002/jcc.23408) abstract

Effects of loading mode and orientation on deformation mechanism of graphene nano-ribbons, Y. J. Sun and F. Ma and Y. H. Huang and T. W. Hu and K. W. Xu and Paul K. Chu, APPLIED PHYSICS LETTERS, 103, 191906 (2013). (DOI: 10.1063/1.4829480) abstract

The effects of temperature on (001)< 1 1 0 > crack propagation in bcc iron, V. A. Borodin and P. V. Vladimirov and A. Moeslang, JOURNAL OF NUCLEAR MATERIALS, 442, S612-S617 (2013). (DOI: 10.1016/j.jnucmat.2012.10.035) abstract

An atomistic modeling of He bubble stability at grain boundaries in alpha-Fe, T. Suzudo and T. Tsuru and M. Yamaguchi and H. Kaburaki, JOURNAL OF NUCLEAR MATERIALS, 442, S655-S659 (2013). (DOI: 10.1016/j.jnucmat.2013.03.082) abstract

Molecular Simulation of Adsorption in Microporous Materials, M. Yiannourakou and P. Ungerer and B. Leblanc and X. Rozanska and P. Saxe and S. Vidal-Gilbert and F. Gouth and F. Montel, OIL & GAS SCIENCE AND TECHNOLOGY-REVUE D IFP ENERGIES NOUVELLES, 68, 977-994 (2013). (DOI: 10.2516/ogst/2013134) abstract

Molecular Dynamics Simulation of Damage to Coiled Carbon Nanotubes under C Ion Irradiation, Zhou Bin and Zhang Wei and Gong Wen-Bin and Wang Song and Ren Cui-Lan and Wang Cheng-Bin and Zhu Zhi-Yuan and Huai Ping, CHINESE PHYSICS LETTERS, 30, 113402 (2013). (DOI: 10.1088/0256-307X/30/11/113402) abstract

Nanoparticulated Dense and Stress-Free Ceramic Thick Film for Material Integration, Yoshihiko Imanaka and Hideyuki Amada and Fumiaki Kumasaka and Norihiko Takahashi and Takahiro Yamasaki and Mari Ohfuchi and Chioko Kaneta, ADVANCED ENGINEERING MATERIALS, 15, 1129-1135 (2013). (DOI: 10.1002/adem.201300174) abstract

Assessment of structures and stabilities of defect clusters and surface energies predicted by nine interatomic potentials for UO2, Stephen A. Taller and Xian-Ming Bai, JOURNAL OF NUCLEAR MATERIALS, 443, 84-98 (2013). (DOI: 10.1016/j.jnucmat.2013.06.038) abstract

Large Counterions Boost the Solubility and Renormalized Charge of Suspended Nanoparticles, Guillermo Ivan Guerrero-Garcia and Pedro Gonzalez-Mozuelos and Monica Olvera de la Cruz, ACS NANO, 7, 9714-9723 (2013). (DOI: 10.1021/nn404477b) abstract

Polymer-Induced Inverse-Temperature Crystallization of Nanoparticles on a Substrate, Xue-Zheng Cao and Holger Merlitz and Chen-Xu Wu and Jens- Uwe Sommer, ACS NANO, 7, 9920-9926 (2013). (DOI: 10.1021/nn4037738) abstract

Anomalous structural evolution and liquid fragility signatures in Cu-Zr and Cu-Hf liquids and glasses, N. A. Mauro and Adam J. Vogt and Mark L. Johnson and James C. Bendert and Ryan Soklaski and Li Yang and K. F. Kelton, ACTA MATERIALIA, 61, 7411-7421 (2013). (DOI: 10.1016/j.actamat.2013.08.047) abstract

Lithium diffusion in silicon and induced structure disorder: A molecular dynamics study, Huanyu Wang and Xiao Ji and Chi Chen and Kui Xu and Ling Miao, AIP ADVANCES, 3, UNSP 112102 (2013). (DOI: 10.1063/1.4829440) abstract

Nanorings and rods interconnected by self-assembly mimicking an artificial network of neurons, Martha V. Escarcega-Bobadilla and Gustavo A. Zelada-Guillen and Sergey V. Pyrlin and Marcin Wegrzyn and Marta M. D. Ramos and Enrique Gimenez and Andrew Stewart and Gerhard Maier and Arjan W. Kleij, NATURE COMMUNICATIONS, 4, 2648 (2013). (DOI: 10.1038/ncomms3648) abstract

Simulation Study of the Structure and Phase Behavior of Ceramide Bilayers and the Role of Lipid Headgroup Chemistry, Shan Guo and Timothy C. Moore and Christopher R. Iacovella and L. Anderson Strickland and Clare McCabe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 5116-5126 (2013). (DOI: 10.1021/ct400431e) abstract

Microstructure versus Flaw: Mechanisms of Failure and Strength in Nanostructures, X. Wendy Gu and Zhaoxuan Wu and Yong-Wei Zhang and David J. Srolovitz and Julia R. Greer, NANO LETTERS, 13, 5703-5709 (2013). (DOI: 10.1021/nl403453h) abstract

Thermal stability of water up to super-critical states: Application of the singular value decomposition and grund functions, Philipp J. di Dio, JOURNAL OF MOLECULAR LIQUIDS, 187, 206-217 (2013). (DOI: 10.1016/j.molliq.2013.07.013) abstract

MD simulation and evaluation of the self-diffusion coefficients in aqueous NaCl solutions at different temperatures and concentrations, Ali Ghaffari and Ahrhad Rahbar-Kelishami, JOURNAL OF MOLECULAR LIQUIDS, 187, 238-245 (2013). (DOI: 10.1016/j.molliq.2013.08.004) abstract

Molecular dynamics simulation of chains mobility in polyethylene crystal, V. I. Sultanov and V. V. Atrazhev and D. V. Dmitriev and S. F. Burlatsky, JETP LETTERS, 98, 294-297 (2013). (DOI: 10.1134/S0021364013180112) abstract

Critical Scales Govern the Mechanical Fragmentation Mechanisms of Biomolecular Assemblies, Matthew Sullivan and Sinan Keten, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, 061010 (2013). (DOI: 10.1115/1.4023681) abstract

A new many-body potential with the second-moment approximation of tight-binding scheme for Hafnium, Lin DeYe and Wang Yi and Shang ShunLi and Lu ZhaoPing and Liu ZiKui and Hui XiDong, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 56, 2071-2080 (2013). (DOI: 10.1007/s11433-013-5219-x) abstract

Molecular dynamics simulation of cross-linked urea-formaldehyde polymers for self-healing nanocomposites: prediction of mechanical properties and glass transition temperature, Behrouz Arab and Ali Shokuhfar, JOURNAL OF MOLECULAR MODELING, 19, 5053-5062 (2013). (DOI: 10.1007/s00894-013-1996-4) abstract

Homoepitaxial growth of non-polar AlN crystals using molecular dynamics simulations, Jeff Leathersich and Puneet Suvarna and Mihir Tungare and F. (Shadi) Shahedipour-Sandvik, SURFACE SCIENCE, 617, 36-41 (2013). (DOI: 10.1016/j.susc.2013.07.017) abstract

A molecular dynamics simulation of 3D rough lubricated contact, Xuan Zheng and Hongtao Zhu and A. Kiet Tieu and Buyung Kosasih, TRIBOLOGY INTERNATIONAL, 67, 217-221 (2013). (DOI: 10.1016/j.triboint.2013.07.015) abstract

Adhesion between two radially collapsed single-walled carbon nanotubes, Cun Zhang and Lei Chen and Shaohua Chen, ACTA MECHANICA, 224, 2759-2770 (2013). (DOI: 10.1007/s00707-013-0894-2) abstract

Simulation of Platelets Suspension Flowing Through a Stenosis Model Using a Dissipative Particle Dynamics Approach, Joao S. Soares and Chao Gao and Yared Alemu and Marvin Slepian and Danny Bluestein, ANNALS OF BIOMEDICAL ENGINEERING, 41, 2318-2333 (2013). (DOI: 10.1007/s10439-013-0829-z) abstract

Thermal conductivity and tensile response of defective graphene: A molecular dynamics study, Bohayra Mortazavi and Said Ahzi, CARBON, 63, 460-470 (2013). (DOI: 10.1016/j.carbon.2013.07.017) abstract

Scalability study of molecular dynamics simulation on Godson-T many- core architecture, Liu Peng and Guangming Tan and Rajiv K. Kalia and Aiichiro Nakano and Priya Vashishta and Dongrui Fan and Hao Zhang and Fenglong Song, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 73, 1469-1482 (2013). (DOI: 10.1016/j.jpdc.2012.07.007) abstract

Nanotwins in nanocrystalline Mg-Al alloys: an insight from high- resolution TEM and molecular dynamics simulation, M. Pozuelo and S. N. Mathaudhu and S. Kim and B. Li and W. H. Kao and J. -M. Yang, PHILOSOPHICAL MAGAZINE LETTERS, 93, 640-647 (2013). (DOI: 10.1080/09500839.2013.833353) abstract

Design maps for cellular uptake of gene nanovectors by computer simulation, Hong-ming Ding and Yu-qiang Ma, BIOMATERIALS, 34, 8401-8407 (2013). (DOI: 10.1016/j.biomaterials.2013.06.067) abstract

Enhanced mechanical properties of carbon nanotube networks by mobile and discrete binders, Chao Wang and Lifeng Wang and Zhiping Xu, CARBON, 64, 237-244 (2013). (DOI: 10.1016/j.carbon.2013.07.058) abstract

Studying the elastic properties of nanocrystalline copper using a model of randomly packed uniform grains, Guo-Jie J. Gao and Yun-Jiang Wang and Shigenobu Ogata, COMPUTATIONAL MATERIALS SCIENCE, 79, 56-62 (2013). (DOI: 10.1016/j.commatsci.2013.05.053) abstract

Particularities of nucleation and growth of the B2-phase: Results of simulations for the Al50Ni50 alloy, Anatoly Ovrutsky and Alexander Prokhoda, COMPUTATIONAL MATERIALS SCIENCE, 79, 193-200 (2013). (DOI: 10.1016/j.commatsci.2013.05.045) abstract

Grain size effect on microstructural properties of 3D nanocrystalline magnesium under tensile deformation, Amitava Moitra, COMPUTATIONAL MATERIALS SCIENCE, 79, 247-251 (2013). (DOI: 10.1016/j.commatsci.2013.05.051) abstract

Surface and interface controlled yielding and plasticity in fivefold twinned Ag nanowires, Mingfei Sun and Ronggen Cao and Fei Xiao and Chuang Deng, COMPUTATIONAL MATERIALS SCIENCE, 79, 289-295 (2013). (DOI: 10.1016/j.commatsci.2013.06.021) abstract

A molecular dynamics study of the Si-nanowire@carbon-nanotube nanocomposite with sp(3) interfacial bonding, J. Wu and K. W. Zhang and X. Y. Peng and S. M. Li and L. Z. Sun and J. X. Zhong, COMPUTATIONAL MATERIALS SCIENCE, 79, 650-655 (2013). (DOI: 10.1016/j.commatsci.2013.07.029) abstract

Effect of defects on the local shell buckling and post-buckling behavior of single and multi-walled carbon nanotubes, Mehdi Eftekhari and Soheil Mohammadi and Amir Reza Khoei, COMPUTATIONAL MATERIALS SCIENCE, 79, 736-744 (2013). (DOI: 10.1016/j.commatsci.2013.07.034) abstract

Hot spot and temperature analysis of shocked hydrocarbon polymer foams using molecular dynamics simulation, J. Matthew D. Lane and Gary S. Grest and Thomas R. Mattsson, COMPUTATIONAL MATERIALS SCIENCE, 79, 873-876 (2013). (DOI: 10.1016/j.commatsci.2013.06.044) abstract

Molecular modeling of crosslinked graphene-epoxy nanocomposites for characterization of elastic constants and interfacial properties, R. Rahman and A. Haque, COMPOSITES PART B-ENGINEERING, 54, 353-364 (2013). (DOI: 10.1016/j.compositesb.2013.05.034) abstract

Effect of triangular vacancy defect on thermal conductivity and thermal rectification in graphene nanoribbons, Ping Yang and Xialong Li and Yanfan Zhao and Haiying Yang and Shuting Wang, PHYSICS LETTERS A, 377, 2141-2146 (2013). (DOI: 10.1016/j.physleta.2013.05.058) abstract

Nonlinear mechanics of thermoreversibly associating dendrimer glasses, Arvind Srikanth and Robert S. Hoy and Berend C. Rinderspacher and Jan W. Andzelm, PHYSICAL REVIEW E, 88, 042607 (2013). (DOI: 10.1103/PhysRevE.88.042607) abstract

Slow relaxation in structure-forming ferrofluids, Aparna Sreekumari and Patrick Ilg, PHYSICAL REVIEW E, 88, UNSP 042315 (2013). (DOI: 10.1103/PhysRevE.88.042315) abstract

The peeling behaviour of a graphene sheet on a nano-scale corrugated surface, Hao Chen and Shaohua Chen, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, 435305 (2013). (DOI: 10.1088/0022-3727/46/43/435305) abstract

Interfacial Properties of Oxidized Polystyrene and Its Interaction with Water, Selemon Bekele and Mesfin Tsige, LANGMUIR, 29, 13230-13238 (2013). (DOI: 10.1021/la403099e) abstract

Detailed atomistic simulation of the nano-sorption and nano-diffusivity of water, tyrosol, vanillic acid, and p-coumaric acid in single wall carbon nanotubes, Alexandros Anastassiou and Elena K. Karahaliou and Orestis Alexiadis and Vlasis G. Mavrantzas, JOURNAL OF CHEMICAL PHYSICS, 139, 164711 (2013). (DOI: 10.1063/1.4825397) abstract

Shock response of single crystal and nanocrystalline pentaerythritol tetranitrate: Implications to hotspot formation in energetic materials, Y. Cai and F. P. Zhao and Q. An and H. A. Wu and W. A. Goddard III and S. N. Luo, JOURNAL OF CHEMICAL PHYSICS, 139, 164704 (2013). (DOI: 10.1063/1.4825400) abstract

Dislocation-induced acoustic nonlinearity parameter in crystalline solids, Zimu Chen and Jianmin Qu, JOURNAL OF APPLIED PHYSICS, 114, 164906 (2013). (DOI: 10.1063/1.4826523) abstract

Thermal conductivity of nanocrystalline SiGe alloys using molecular dynamics simulations, Carolina Abs da Cruz and Nebil A. Katcho and Natalio Mingo and Roberto G. A. Veiga, JOURNAL OF APPLIED PHYSICS, 114, 164310 (2013). (DOI: 10.1063/1.4826526) abstract

Molecular dynamics simulations of shock waves in cis-1,4-polybutadiene melts, Lan He and Thomas D. Sewell and Donald L. Thompson, JOURNAL OF APPLIED PHYSICS, 114, 163517 (2013). (DOI: 10.1063/1.4824546) abstract

High-pressure melting of tantalum from the modified Z method, Shuaichuang Wang and Haifeng Liu and Gongmu Zhang and Haifeng Song, JOURNAL OF APPLIED PHYSICS, 114, 163514 (2013). (DOI: 10.1063/1.4827857) abstract

Interdiffusion of Ni-Al multilayers: A continuum and molecular dynamics study, Rong-Guang Xu and Michael L. Falk and Timothy P. Weihs, JOURNAL OF APPLIED PHYSICS, 114, 163511 (2013). (DOI: 10.1063/1.4826527) abstract

Structure of Pd/Au Alloy Nanoparticles from a Density Functional Theory-Based Embedded-Atom Potential, Remi Marchal and Alexander Genest and Sven Krueger and Notker Roesch, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 21810-21822 (2013). (DOI: 10.1021/jp4061686) abstract

Double Resolution Model for Studying TMAO/Water Effective Interactions, Luca Larini and Joan-Emma Shea, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 13268-13277 (2013). (DOI: 10.1021/jp403635g) abstract

Orbital-Free Density-Functional Theory Simulations of the Dynamic Structure Factor of Warm Dense Aluminum, T. G. White and S. Richardson and B. J. B. Crowley and L. K. Pattison and J. W. O. Harris and G. Gregori, PHYSICAL REVIEW LETTERS, 111, 175002 (2013). (DOI: 10.1103/PhysRevLett.111.175002) abstract

Electrostatic complexation of linear polyelectrolytes with soft spherical nanoparticles, Qianqian Cao and Michael Bachmann, CHEMICAL PHYSICS LETTERS, 586, 51-55 (2013). (DOI: 10.1016/j.cplett.2013.09.014) abstract

Structural evolution and kinetics in Cu-Zr metallic liquids from molecular dynamics simulations, Logan Ward and Dan Miracle and Wolfgang Windl and Oleg N. Senkov and Katharine Flores, PHYSICAL REVIEW B, 88, 134205 (2013). (DOI: 10.1103/PhysRevB.88.134205) abstract

Excess-Entropy Scaling for Gas Diffusivity in Nanoporous Materials, Yu Liu and Jia Fu and Jianzhong Wu, LANGMUIR, 29, 12997-13002 (2013). (DOI: 10.1021/la403082q) abstract

Viscoelasticity of stepped interfaces, S. A. Skirlo and M. J. Demkowicz, APPLIED PHYSICS LETTERS, 103, 171908 (2013). (DOI: 10.1063/1.4827103) abstract

Thermal conductivity of hybrid graphene/silicon heterostructures, Yuhang Jing and Ming Hu and Licheng Guo, JOURNAL OF APPLIED PHYSICS, 114, 153518 (2013). (DOI: 10.1063/1.4826492) abstract

Unified interatomic potential and energy barrier distributions for amorphous oxides, J. P. Trinastic and R. Hamdan and Y. Wu and L. Zhang and Hai-Ping Cheng, JOURNAL OF CHEMICAL PHYSICS, 139, 154506 (2013). (DOI: 10.1063/1.4825197) abstract

A molecular dynamics simulation of DNA damage induction by ionizing radiation, Ramin M. Abolfath and David J. Carlson and Zhe J. Chen and Ravinder Nath, PHYSICS IN MEDICINE AND BIOLOGY, 58, 7143-7157 (2013). (DOI: 10.1088/0031-9155/58/20/7143) abstract

Effects of nano-scale grain boundaries in Cu on its Bauschinger's effect and response to cyclic deformation, D. Zhu and H. Zhang and D. Y. Li, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 583, 140-150 (2013). (DOI: 10.1016/j.msea.2013.06.050) abstract

First-Principles-Based Reaction Kinetics for Decomposition of Hot, Dense Liquid TNT from ReaxFF Multiscale Reactive Dynamics Simulations, Naomi Rom and Barak Hirshberg and Yehuda Zeiri and David Furman and Sergey V. Zybin and William A. Goddard III and Ronnie Kosloff, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 21043-21054 (2013). (DOI: 10.1021/jp404907b) abstract

On the heredity and evolution of icosahedral clusters during the rapid solidification of liquid Cu50Zr50 alloys, D. D. Wen and P. Peng and Y. Q. Jiang and R. S. Liu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 378, 61-70 (2013). (DOI: 10.1016/j.jnoncrysol.2013.06.010) abstract

New Layered Structures of Cuprous Chalcogenides as Thin Film Solar Cell Materials: Cu2Te and Cu2Se, Manh Cuong Nguyen and Jin-Ho Choi and Xin Zhao and Cai-Zhuang Wang and Zhenyu Zhang and Kai-Ming Ho, PHYSICAL REVIEW LETTERS, 111, 165502 (2013). (DOI: 10.1103/PhysRevLett.111.165502) abstract

Toward Generating Low-Friction Nanoengineered Surfaces with Liquid- Vapor Interfaces, Xin Yong and Lucy T. Zhang, LANGMUIR, 29, 12623-12627 (2013). (DOI: 10.1021/la402653f) abstract

Buckling-induced dislocation emission in thin films on substrates, Antoine Ruffini and Julien Durinck and Jerome Colin and Christophe Coupeau and Jean Grilhe, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 50, 3717-3722 (2013). (DOI: 10.1016/j.ijsolstr.2013.07.015) abstract

On the hierarchy of deformation processes in nanocrystalline alloys: Grain boundary mediated plasticity vs. dislocation slip, Jonathan Schaefer and Alexander Stukowski and Karsten Albe, JOURNAL OF APPLIED PHYSICS, 114, 143501 (2013). (DOI: 10.1063/1.4821763) abstract

Charge of water droplets in non-polar oils, Andreas M. Schoeler and Dimitris N. Josephides and Shahriar Sajjadi and Christian D. Lorenz and Patrick Mesquida, JOURNAL OF APPLIED PHYSICS, 114, 144903 (2013). (DOI: 10.1063/1.4824180) abstract

A first-principles based force-field for Li+ and OH- in ethanolic solution, Theodor Milek and Bernd Meyer and Dirk Zahn, JOURNAL OF CHEMICAL PHYSICS, 139, 144506 (2013). (DOI: 10.1063/1.4824300) abstract

Percolation of high-density polymer regions in nanocomposites: The underlying property for mechanical reinforcement, Venkat Padmanabhan, JOURNAL OF CHEMICAL PHYSICS, 139, 144904 (2013). (DOI: 10.1063/1.4824765) abstract

Ice nucleation by electric surface fields of varying range and geometry, J. Y. Yan and G. N. Patey, JOURNAL OF CHEMICAL PHYSICS, 139, 144501 (2013). (DOI: 10.1063/1.4824139) abstract

Size dependent elastic moduli of CdSe nanocrystal superlattices predicted from atomistic and coarse grained models, Mehdi B. Zanjani and Jennifer R. Lukes, JOURNAL OF CHEMICAL PHYSICS, 139, 144702 (2013). (DOI: 10.1063/1.4822039) abstract

Disruption of superlattice phonons by interfacial mixing, Samuel C. Huberman and Jason M. Larkin and Alan J. H. McGaughey and Cristina H. Amon, PHYSICAL REVIEW B, 88, 155311 (2013). (DOI: 10.1103/PhysRevB.88.155311) abstract

Imaging Atomic Rearrangements in Two-Dimensional Silica Glass: Watching Silica's Dance, Pinshane Y. Huang and Simon Kurasch and Jonathan S. Alden and Ashivni Shekhawat and Alexander A. Alemi and Paul L. McEuen and James P. Sethna and Ute Kaiser and David A. Muller, SCIENCE, 342, 224-227 (2013). (DOI: 10.1126/science.1242248) abstract

Improved ReaxFF Force Field Parameters for Au-S-C-H Systems, Gyun-Tack Bae and Christine M. Aikens, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 10438-10446 (2013). (DOI: 10.1021/jp405992m) abstract

Graphene on Ru(0001) Moire Corrugation Studied by Scanning Tunneling Microscopy on Au/Graphene/Ru(0001) Heterostructures, R. Cortes and D. P. Acharya and C. V. Ciobanu and E. Sutter and P. Sutter, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 20675-20680 (2013). (DOI: 10.1021/jp406415h) abstract

Influence of Capillary Bridge Formation onto the Silica Nanoparticle Interaction Studied by Grand Canonical Monte Carlo Simulations, Sabine Leroch and Martin Wendland, LANGMUIR, 29, 12410-12420 (2013). (DOI: 10.1021/la402002f) abstract

Role of molecule flexibility on the nucleation of dislocations in molecular crystals, Lynn B. Munday and Robert L. Mitchell and Jaroslaw Knap and Peter W. Chung, APPLIED PHYSICS LETTERS, 103, 151911 (2013). (DOI: 10.1063/1.4824711) abstract

Thermal conductivity of ZnTe nanowires, Keivan Davami and Annie Weathers and Nazli Kheirabi and Bohayra Mortazavi and Michael T. Pettes and Li Shi and Jeong-Soo Lee and M. Meyyappan, JOURNAL OF APPLIED PHYSICS, 114, 134314 (2013). (DOI: 10.1063/1.4824687) abstract

Disordering and grain boundaries of (Ni,Fe)Cr2O4 spinels from atomistic calculations, Alain Chartier and Bogdan Golovchuk and Stephane Gosse and Laurent Van Brutzel, JOURNAL OF CHEMICAL PHYSICS, 139, 134702 (2013). (DOI: 10.1063/1.4822262) abstract

Numerical evidences for a free energy barrier in starlike polymer brushes, Wei Cui and Chan-Fei Su and Chen-Xu Wu and Holger Merlitz and Jens-Uwe Sommer, JOURNAL OF CHEMICAL PHYSICS, 139, 134910 (2013). (DOI: 10.1063/1.4823766) abstract

Size and boundary effects on the diffusive behavior of elongated colloidal particles in a strongly confined dense dispersion, Saber Naderi and Paul van der Schoot, JOURNAL OF CHEMICAL PHYSICS, 139, 134909 (2013). (DOI: 10.1063/1.4823736) abstract

Cosolvent or Antisolvent? A Molecular View of the Interface between Ionic Liquids and Cellulose upon Addition of Another Molecular Solvent, Feng Huo and Zhiping Liu and Wenchuan Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 11780-11792 (2013). (DOI: 10.1021/jp407480b) abstract

Continuum Theory of Phase Separation Kinetics for Active Brownian Particles, Joakim Stenhammar and Adriano Tiribocchi and Rosalind J. Allen and Davide Marenduzzo and Michael E. Cates, PHYSICAL REVIEW LETTERS, 111, 145702 (2013). (DOI: 10.1103/PhysRevLett.111.145702) abstract

Bending-induced delamination of van der Waals solids, Pekka Koskinen, JOURNAL OF PHYSICS-CONDENSED MATTER, 25, 395303 (2013). (DOI: 10.1088/0953-8984/25/39/395303) abstract

Comparative Study of the Water Response to External Force at Nanoscale and Mesoscale, H. T. Liu and Z. Chen and S. Jiang and Y. Gan and M. B. Liu and J. Z. Chang and Z. H. Tong, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 95, 273-285 (2013). abstract

Molecular dynamics simulation of deformation in plates on their oblique impact, S. P. Kiselev, PHYSICAL MESOMECHANICS, 16, 303-311 (2013). (DOI: 10.1134/S1029959913040048) abstract

Pyrolysis of CL20-TNT cocrystal from ReaxFF/lg reactive molecular dynamics simulations, Liu Hai and Li Qi-Kai and He Yuan-Hang, ACTA PHYSICA SINICA, 62, 208202 (2013). (DOI: 10.7498/aps.62.208202) abstract

A track study on icosahedral clusters inherited from liquid in the process of rapid solidification of Cu64Zr36 alloy, Wen Da-Dong and Peng Ping and Jiang Yuan-Qi and Tian Ze-An and Liu Rang-Su, ACTA PHYSICA SINICA, 62, 196101 (2013). (DOI: 10.7498/aps.62.196101) abstract

Generation and evolution of vacancy-type defects in nano-Cu films during plastic deformation by means molecular dynamics, Xu Shuang and Guo Ya-Fang, ACTA PHYSICA SINICA, 62, 196201 (2013). (DOI: 10.7498/aps.62.196201) abstract

Multiscale simulation of neutron induced damage in tritium breeding blankets with different spectral shifters, Yong Hee Choi and Han Gyu Joo, FUSION ENGINEERING AND DESIGN, 88, 2471-2475 (2013). (DOI: 10.1016/j.fusengdes.2013.05.085) abstract

Analytical Bond-order Potential for hcp-Y, Kai-min Fan and Li Yang and Jing Tang and Qing-qiang Sun and Yun-ya Dai and Shu-ming Peng and Xiao- song zhou and Xiao-tao Zu, CHINESE JOURNAL OF CHEMICAL PHYSICS, 26, 526-532 (2013). (DOI: 10.1063/1674-0068/26/05/526-532) abstract

A generalization of the Coulomb's friction law: from graphene to macroscale, Nicola M. Pugno and Qifang Yin and Xinghua Shi and Rosario Capozza, MECCANICA, 48, 1845-1851 (2013). (DOI: 10.1007/s11012-013-9789-5) abstract

The effect of system boundaries on the mean free path for confined gases, Sooraj K. Prabha and P. D. Sreehari and Murali M. Gopal and Sarith P. Sathian, AIP ADVANCES, 3, 102107 (2013). (DOI: 10.1063/1.4824634) abstract

Molecular Dynamics Simulation of Self-rotation Effects on Ultra- precision Polishing of Single-crystal Copper, Yihan Yang and Hongwei Zhao and Lin Zhang and Mingkun Shao and Hongda Liu and Hu Huang, AIP ADVANCES, 3, 102106 (2013). (DOI: 10.1063/1.4824625) abstract

Molecular Dynamics Simulation of Tensile Deformation of Ti-Al Nano-Rod with Low Al Content, Zhang Xiaoyong and Zhang Bin and Li Chao and Zhou Kechao, RARE METAL MATERIALS AND ENGINEERING, 42, 2057-2062 (2013). abstract

Density functional theory simulation of liquid helium-4 in aerogel, Yu. V. Lysogorskiy and D. A. Tayurskii, JETP LETTERS, 98, 209-213 (2013). (DOI: 10.1134/S0021364013170104) abstract

A complete absorption mechanism of stacking fault tetrahedron by screw dislocation in copper, Haidong Fan and Qingyuan Wang, JOURNAL OF NUCLEAR MATERIALS, 441, 211-215 (2013). (DOI: 10.1016/j.jnucmat.2013.05.058) abstract

Charge-optimized many-body (COMB) potential for zirconium, Mark J. Noordhoek and Tao Liang and Zizhe Lu and Tzu-Ray Shan and Susan B. Sinnott and Simon R. Phillpot, JOURNAL OF NUCLEAR MATERIALS, 441, 274-279 (2013). (DOI: 10.1016/j.jnucmat.2013.06.004) abstract

Enhanced thermal characterization of silica aerogels through molecular dynamics simulation, J. J. Yeo and Z. S. Liu and T. Y. Ng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 075004 (2013). (DOI: 10.1088/0965-0393/21/7/075004) abstract

Electron-irradiation-induced reinforcement of reduced graphene oxide papers, Enze Jin and Jianying He and Kaixuan Sheng and Zhiliang Zhang and Gaoquan Shi and Quanshui Zheng, ACTA MATERIALIA, 61, 6466-6473 (2013). (DOI: 10.1016/j.actamat.2013.07.025) abstract

Atomistic Molecular Dynamics Study of Structural and Thermomechanical Properties of Zdol Lubricants on Hydrogenated Diamond-Like Carbon, V. Sorkin and Z. D. Sha and P. S. Branicio and Q. X. Pei and Y. W. Zhang, IEEE TRANSACTIONS ON MAGNETICS, 49, 5227-5235 (2013). (DOI: 10.1109/TMAG.2013.2262946) abstract

An artificial neural network-based multiscale method for hybrid atomistic-continuum simulations, Nikolaos Asproulis and Dimitris Drikakis, MICROFLUIDICS AND NANOFLUIDICS, 15, 559-574 (2013). (DOI: 10.1007/s10404-013-1154-4) abstract

Effect of incident angle on thin film growth: A molecular dynamics simulation study, Yongzhi Cao and Junjie Zhang and Chao Wu and Fuli Yu, THIN SOLID FILMS, 544, 496-499 (2013). (DOI: 10.1016/j.tsf.2013.01.067) abstract

An improved atomistic simulation based mixed-mode cohesive zone law considering non-planar crack growth, B. Paliwal and M. Cherkaoui, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 50, 3346-3360 (2013). (DOI: 10.1016/j.ijsolstr.2013.06.002) abstract

Influences Analysis of Nanometric Cutting Single-Crystal Copper via Molecular Dynamics Simulation, Lin Zhang and Hongwei Zhao and Peng Zhang and Chengli Shi, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 10, 2462-2472 (2013). (DOI: 10.1166/jctn.2013.3232) abstract

Molecular modeling of cracks at interfaces in nanoceramic composites, F. Pavia and W. A. Curtin, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 1971-1982 (2013). (DOI: 10.1016/j.jmps.2013.06.001) abstract

Molecular dynamics study on the equal biaxial tension of Cu/Ag bilayer films, Lin Yuan and Zhenhai Xu and Debin Shan and Bin Guo, APPLIED SURFACE SCIENCE, 282, 450-455 (2013). (DOI: 10.1016/j.apsusc.2013.05.150) abstract

Mechanism of the superior mechanical strength of nanometer-sized metal single crystals revealed, N. D. Afify and H. G. Salem and A. Yavari and T. El Sayed, COMPUTATIONAL MATERIALS SCIENCE, 78, 34-38 (2013). (DOI: 10.1016/j.commatsci.2013.05.011) abstract

Pumping of water through carbon nanotubes by rotating electric field and rotating magnetic field, Xiao-Peng Li and Gao-Pan Kong and Xing Zhang and Guo-Wei He, APPLIED PHYSICS LETTERS, 103, 143117 (2013). (DOI: 10.1063/1.4824441) abstract

Few layer graphene based superlattices as efficient thermal insulators, Yuxiang Ni and Yann Chalopin and Sebastian Volz, APPLIED PHYSICS LETTERS, 103, 141905 (2013). (DOI: 10.1063/1.4824013) abstract

The dissociation of the a plus c dislocation in GaN, P. B. Hirsch and J. G. Lozano and S. Rhode and M. K. Horton and M. A. Moram and S. Zhang and M. J. Kappers and C. J. Humphreys and A. Yasuhara and E. Okunishi and P. D. Nellist, PHILOSOPHICAL MAGAZINE, 93, 3925-3938 (2013). (DOI: 10.1080/14786435.2013.797617) abstract

Nonhysteretic Superelasticity of Shape Memory Alloys at the Nanoscale, Zhen Zhang and Xiangdong Ding and Jun Sun and Tetsuro Suzuki and Turab Lookman and Kazuhiro Otsuka and Xiaobing Ren, PHYSICAL REVIEW LETTERS, 111, 145701 (2013). (DOI: 10.1103/PhysRevLett.111.145701) abstract

GALAMOST: GPU-accelerated large-scale molecular simulation toolkit, You-Liang Zhu and Hong Liu and Zhan-Wei Li and Hu-Jun Qian and Giuseppe Milano and Zhong-Yuan Lu, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 2197-2211 (2013). (DOI: 10.1002/jcc.23365) abstract

Molecular dynamics studies of thermal dissipation during shock induced spalling, Meizhen Xiang and Haibo Hu and Jun Chen and Yi Liao, JOURNAL OF APPLIED PHYSICS, 114, 123509 (2013). (DOI: 10.1063/1.4821341) abstract

Effective potentials for representing polymers in melts as chains of interacting soft particles, A. J. Clark and J. McCarty and M. G. Guenza, JOURNAL OF CHEMICAL PHYSICS, 139, 124906 (2013). (DOI: 10.1063/1.4821818) abstract

Funneling and frustration in the energy landscapes of some designed and simplified proteins, Ha H. Truong and Bobby L. Kim and Nicholas P. Schafer and Peter G. Wolynes, JOURNAL OF CHEMICAL PHYSICS, 139, 121908 (2013). (DOI: 10.1063/1.4813504) abstract

Phonon transport assisted by inter-tube carbon displacements in carbon nanotube mats, Assel Aitkaliyeva and Di Chen and Lin Shao, SCIENTIFIC REPORTS, 3, 2774 (2013). (DOI: 10.1038/srep02774) abstract

Hydrogen-induced change in core structures of 110111 edge and 110111 screw dislocations in iron, Shuai Wang and Naoyuki Hashimoto and Somei Ohnuki, SCIENTIFIC REPORTS, 3, 2760 (2013). (DOI: 10.1038/srep02760) abstract

Deformation-induced grain growth and twinning in nanocrystalline palladium thin films, Aaron Kobler and Jochen Lohmiller and Jonathan Schaefer and Michael Kerber and Anna Castrup and Ankush Kashiwar and Patric A. Gruber and Karsten Albe and Horst Hahn and Christian Kuebel, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 4, 554-566 (2013). (DOI: 10.3762/bjnano.4.64) abstract

Collective stringlike motion of semiflexible filamentous particles in columnar liquid crystalline phases, Saber Naderi and Paul van der Schoot, PHYSICAL REVIEW E, 88, 032307 (2013). (DOI: 10.1103/PhysRevE.88.032307) abstract

Phonon thermal conductivity of monolayer MoS2 sheet and nanoribbons, Xiangjun Liu and Gang Zhang and Qing-Xiang Pei and Yong-Wei Zhang, APPLIED PHYSICS LETTERS, 103, 133113 (2013). (DOI: 10.1063/1.4823509) abstract

Effects of impact velocity on pressure-driven nanofluid, Hailong Liu and Guoxin Cao, JOURNAL OF CHEMICAL PHYSICS, 139, 114701 (2013). (DOI: 10.1063/1.4821151) abstract

Effect of ion structure on conductivity in lithium-doped ionic liquid electrolytes: A molecular dynamics study, Hongjun Liu and Edward Maginn, JOURNAL OF CHEMICAL PHYSICS, 139, 114508 (2013). (DOI: 10.1063/1.4821155) abstract

Ion selection of charge-modified large nanopores in a graphene sheet, Shijun Zhao and Jianming Xue and Wei Kang, JOURNAL OF CHEMICAL PHYSICS, 139, 114702 (2013). (DOI: 10.1063/1.4821161) abstract

Atomic roughness enhanced friction on hydrogenated graphene, Yalin Dong and Xiawa Wu and Ashlie Martini, NANOTECHNOLOGY, 24, 375701 (2013). (DOI: 10.1088/0957-4484/24/37/375701) abstract

Energy Accommodation between Noble Gases and Carbon Nanotubes, Lin Hu and Alan J. H. McGaughey, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 18804-18808 (2013). (DOI: 10.1021/jp404153d) abstract

Structure of a Thermoset Polymer near an Alumina Substrate as Studied by Dissipative Particle Dynamics, Gokhan Kacar and Elias A. J. F. Peters and Gijsbertus de With, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 19038-19047 (2013). (DOI: 10.1021/jp406060t) abstract

Plasticity of nanocrystalline alloys with chemical order: on the strength and ductility of nanocrystalline Ni-Fe, Jonathan Schaefer and Karsten Albe, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 4, 542-553 (2013). (DOI: 10.3762/bjnano.4.63) abstract

Hydrated Polyamide Membrane and Its Interaction with Alginate: A Molecular Dynamics Study, Yuan Xiang and Yaolin Liu and Baoxia Mi and Yongsheng Leng, LANGMUIR, 29, 11600-11608 (2013). (DOI: 10.1021/la401442r) abstract

Nonspecific bridging-induced attraction drives clustering of DNA- binding proteins and genome organization, Chris A. Brackley and Stephen Taylor and Argyris Papantonis and Peter R. Cook and Davide Marenduzzo, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 110, E3605-E3611 (2013). (DOI: 10.1073/pnas.1302950110) abstract

Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal, A. Higginbotham and M. J. Suggit and E. M. Bringa and P. Erhart and J. A. Hawreliak and G. Mogni and N. Park and B. A. Remington and J. S. Wark, PHYSICAL REVIEW B, 88, 104105 (2013). (DOI: 10.1103/PhysRevB.88.104105) abstract

Investigating the malleability of RNA aptamers, Muslum Ilgu and Tianjiao Wang and Monica H. Lamm and Marit Nilsen-Hamilton, METHODS, 63, 178-187 (2013). (DOI: 10.1016/j.ymeth.2013.03.016) abstract

Inverse Hall-Petch relationship in nanocrystalline tantalum, Yizhe Tang and Eduardo M. Bringa and Marc A. Meyers, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 580, 414-426 (2013). (DOI: 10.1016/j.msea.2013.05.024) abstract

Shock compression of hydrocarbon foam to 200GPa: Experiments, atomistic simulations, and mesoscale hydrodynamic modeling, Seth Root and Thomas A. Haill and J. Matthew D. Lane and Aidan P. Thompson and Gary S. Grest and Diana G. Schroen and Thomas R. Mattsson, JOURNAL OF APPLIED PHYSICS, 114, 103502 (2013). (DOI: 10.1063/1.4821109) abstract

Atomistic simulations, mesoscopic modeling, and theoretical analysis of thermal conductivity of bundles composed of carbon nanotubes, Alexey N. Volkov and Richard N. Salaway and Leonid V. Zhigilei, JOURNAL OF APPLIED PHYSICS, 114, 104301 (2013). (DOI: 10.1063/1.4819911) abstract

Interplay between crystallization and glass transition in binary Lennard-Jones mixtures, Atreyee Banerjee and Suman Chakrabarty and Sarika Maitra Bhattacharyya, JOURNAL OF CHEMICAL PHYSICS, 139, 104501 (2013). (DOI: 10.1063/1.4820402) abstract

Direct calculation of the solid-liquid Gibbs free energy difference in a single equilibrium simulation, Ulf R. Pedersen, JOURNAL OF CHEMICAL PHYSICS, 139, 104102 (2013). (DOI: 10.1063/1.4818747) abstract

Study of the structure dependent behavior of polyelectrolyte in water, Ashley K. Tucker and Mark J. Stevens, JOURNAL OF CHEMICAL PHYSICS, 139, 104907 (2013). (DOI: 10.1063/1.4820527) abstract

Dissipative particle dynamics study of translational diffusion of rigid-chain rodlike polymer in nematic phase, Tongyang Zhao and Xiaogong Wang, JOURNAL OF CHEMICAL PHYSICS, 139, 104902 (2013). (DOI: 10.1063/1.4820134) abstract

Thermal Conductivity of Zeolitic Imidazolate Framework-8: A Molecular Simulation Study, Xiaoliang Zhang and Jianwen Jiang, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 18441-18447 (2013). (DOI: 10.1021/jp405156y) abstract

ReaDDy - A Software for Particle-Based Reaction-Diffusion Dynamics in Crowded Cellular Environments, Johannes Schoeneberg and Frank Noe, PLOS ONE, 8, e74261 (2013). (DOI: 10.1371/journal.pone.0074261) abstract

Origin of chains of Au-PbS Nano-Dumbbells in space, Chandana Mondal and Ali Hossain Khan and Bidisa Das and Somobrata Acharya and Surajit Sengupta, SCIENTIFIC REPORTS, 3, 2612 (2013). (DOI: 10.1038/srep02612) abstract

Atomistic understanding of diffusion kinetics in nanocrystals from molecular dynamics simulations, Yun-Jiang Wang and Guo-Jie J. Gao and Shigenobu Ogata, PHYSICAL REVIEW B, 88, 115413 (2013). (DOI: 10.1103/PhysRevB.88.115413) abstract

Comprehensive suite of coarse-grain modeling tools formulated upon dissipative particle dynamics, Joshua D. Moore and James P. Larentzos and Sergei Izvekov and Martin Lisal and John K. Brennan, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 246 (2013). abstract

A test of systematic coarse-graining of molecular dynamics simulations: Transport properties, Chia-Chun Fu and Pandurang M. Kulkarni and M. Scott Shell and L. Gary Leal, JOURNAL OF CHEMICAL PHYSICS, 139, 094107 (2013). (DOI: 10.1063/1.4819472) abstract

Perspective: Coarse-grained models for biomolecular systems, W. G. Noid, JOURNAL OF CHEMICAL PHYSICS, 139, 090901 (2013). (DOI: 10.1063/1.4818908) abstract

Improved coarse-grained model for molecular-dynamics simulations of water nucleation, Federico Zipoli and Teodoro Laino and Steffen Stolz and Elyette Martin and Christoph Winkelmann and Alessandro Curioni, JOURNAL OF CHEMICAL PHYSICS, 139, 094501 (2013). (DOI: 10.1063/1.4819136) abstract

Reinterpretation of the bond-valence model with bond-order formalism: An improved bond-valence-based interatomic potential for PbTiO3, Shi Liu and Ilya Grinberg and Hiroyuki Takenaka and Andrew M. Rappe, PHYSICAL REVIEW B, 88, 104102 (2013). (DOI: 10.1103/PhysRevB.88.104102) abstract

Vibrational Cross-Angles in Condensed Molecules: A Structural Tool, Hailong Chen and Yufan Zhang and Jiebo Li and Hongjun Liu and De-En Jiang and Junrong Zheng, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 8407-8415 (2013). (DOI: 10.1021/jp406304c) abstract

First Principle and ReaxFF Molecular Dynamics Investigations of Formaldehyde Dissociation on Fe(100) Surface, Takahiro Yamada and Donald K. Phelps and Adri C. T. van Duin, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 1982-1996 (2013). (DOI: 10.1002/jcc.23320) abstract

Carbon Nanotube Chirality Determines Efficiency of Electron Transfer to Fullerene in All-Carbon Photovoltaics, Christine M. Isborn and Chun Tang and Ashlie Martini and Erin R. Johnson and Alberto Otero-de-la-Roza and Vincent C. Tung, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4, 2914-2918 (2013). (DOI: 10.1021/jz401369s) abstract

Simulations of Anionic Lipid Membranes: Development of Interaction- Specific Ion Parameters and Validation Using NMR Data, Richard M. Venable and Yun Luo and Klaus Gawrisch and Benoit Roux and Richard W. Pastor, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 10183-10192 (2013). (DOI: 10.1021/jp401512z) abstract

Calculations of Critical Micelle Concentration by Dissipative Particle Dynamics Simulations: The Role of Chain Rigidity, Ming-Tsung Lee and Aleksey Vishnyakov and Alexander V. Neimark, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 10304-10310 (2013). (DOI: 10.1021/jp4042028) abstract

The role of thermal fluctuations on the formation and stability of nano-scale drops, Nandu Gopan and Sarith P. Sathian, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 432, 19-28 (2013). (DOI: 10.1016/j.colsurfa.2013.04.047) abstract

Slip asymmetry in the molecular crystal cyclotrimethylenetrinitramine, N. Mathew and R. C. Picu, CHEMICAL PHYSICS LETTERS, 582, 78-81 (2013). (DOI: 10.1016/j.cplett.2013.07.057) abstract

Computing Gibbs free energy differences by interface pinning, Ulf R. Pedersen and Felix Hummel and Georg Kresse and Gerhard Kahl and Christoph Dellago, PHYSICAL REVIEW B, 88, 094101 (2013). (DOI: 10.1103/PhysRevB.88.094101) abstract

Intracellular Facilitated Diffusion: Searchers, Crowders, and Blockers, C. A. Brackley and M. E. Cates and D. Marenduzzo, PHYSICAL REVIEW LETTERS, 111, 108101 (2013). (DOI: 10.1103/PhysRevLett.111.108101) abstract

Atomistic origin of glass-like Zn4Sb3 thermal conductivity, Xudong Li and Jesus Carrete and Jianping Lin and Guanjun Qiao and Zhao Wang, APPLIED PHYSICS LETTERS, 103, 103902 (2013). (DOI: 10.1063/1.4820247) abstract

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald, Romelia Salomon-Ferrer and Andreas W. Goetz and Duncan Poole and Scott Le Grand and Ross C. Walker, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 3878-3888 (2013). (DOI: 10.1021/ct400314y) abstract

Nanometallic Glasses: Size Reduction Brings Ductility, Surface State Drives Its Extent, D. Z. Chen and D. Jang and K. M. Guan and Q. An and W. A. Goddard III and J. R. Greer, NANO LETTERS, 13, 4462-4468 (2013). (DOI: 10.1021/nl402384r) abstract

Diffraction line broadening from nanocrystals under large hydrostatic pressures, Michael Burgess and Alberto Leonardi and Matteo Leoni and Paolo Scardi, POWDER DIFFRACTION, 28, S184-S196 (2013). (DOI: 10.1017/S088571561300105X) abstract

Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials, Tao Liang and Tzu-Ray Shan and Yu-Ting Cheng and Bryce D. Devine and Mark Noordhoek and Yangzhong Li and Zhize Lu and Simon R. Phillpot and Susan B. Sinnott, MATERIALS SCIENCE & ENGINEERING R-REPORTS, 74, 255-279 (2013). (DOI: 10.1016/j.mser.2013.07.001) abstract

Mechanical Behavior and Structural Evolution of Carbon Nanotube Films and Fibers Under Tension: A Coarse-Grained Molecular Dynamics Study, Weibang Lu and Xia Liu and Qingwen Li and Joon-Hyung Byun and Tsu-Wei Chou, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, 051015 (2013). (DOI: 10.1115/1.4023684) abstract

Rule-based modeling and simulations of the inner kinetochore structure, Sergej Tschernyschkow and Sabine Herda and Gerd Gruenert and Volker Doering and Dennis Goerlich and Antje Hofmeister and Christian Hoischen and Peter Dittrich and Stephan Diekmann and Bashar Ibrahim, PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY, 113, 33-45 (2013). (DOI: 10.1016/j.pbiomolbio.2013.03.010) abstract

Processes of DNA condensation induced by multivalent cations: Approximate annealing experiments and molecular dynamics simulations, Chai Ai-Hua and Ran Shi-Yong and Zhang Dong and Jiang Yang-Wei and Yang Guang-Can and Zhang Lin-Xi, CHINESE PHYSICS B, 22, 098701 (2013). (DOI: 10.1088/1674-1056/22/9/098701) abstract

Mechanical behavior of Cu-Zr bulk metallic glasses (BMGs): A molecular dynamics approach, Muhammad Imran and Fayyaz Hussain and Muhammad Rashid and Yongqing Cai and S. A. Ahmad, CHINESE PHYSICS B, 22, 096101 (2013). (DOI: 10.1088/1674-1056/22/9/096101) abstract

Atomic rearrangements in metallic glass: Their nucleation and self- organization, W. D. Liu and H. H. Ruan and L. C. Zhang, ACTA MATERIALIA, 61, 6050-6060 (2013). (DOI: 10.1016/j.actamat.2013.06.046) abstract

Material design and discovery with computational materials science, Susan B. Sinnott, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 31, 050812 (2013). (DOI: 10.1116/1.4813689) abstract

Strictly Two-Dimensional Self-Avoiding Walks: Density Crossover Scaling, N. Schulmann and H. Meyer and T. Kreer and A. Cavallo and A. Johner and J. Baschnagel and J. P. Wittmer, POLYMER SCIENCE SERIES C, 55, 181-211 (2013). (DOI: 10.1134/S1811238213070072) abstract

Atomistic Simulations of Cavitation in a Model Polyethylene Network, Athanasios K. Morozinis and Christos Tzoumanekas and Stefanos D. Anogiannakis and Doros N. Theodorou, POLYMER SCIENCE SERIES C, 55, 212-218 (2013). (DOI: 10.1134/S1811238213050020) abstract

Structure-stability relationships for graphene-wrapped fullerene-coated carbon nanotubes, Chun Tang and Tomas Oppenheim and Vincent C. Tung and Ashlie Martini, CARBON, 61, 458-466 (2013). (DOI: 10.1016/j.carbon.2013.04.103) abstract

Combined experimental and numerical approach for wear prediction in feed pipes, Markus Varga and Christoph Goniva and Karl Adam and Ewald Badisch, TRIBOLOGY INTERNATIONAL, 65, 200-206 (2013). (DOI: 10.1016/j.triboint.2013.02.014) abstract

Anatomy of nanomaterial deformation: Grain boundary sliding, plasticity and cavitation in nanocrystalline Ni, Z. X. Wu and Y. W. Zhang and M. H. Jhon and D. J. Srolovitz, ACTA MATERIALIA, 61, 5807-5820 (2013). (DOI: 10.1016/j.actamat.2013.06.026) abstract

Study of nanoscratching of polymers by using molecular dynamics simulations, Yuan DanDan and Zhu PengZhe and Fang FengZhou and Qiu Chen, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 56, 1760-1769 (2013). (DOI: 10.1007/s11433-013-5286-z) abstract

Atomistic molecular point of view for liquid lead and lithium in Nuclear Fusion technology, A. Fraile and S. Cuesta-Lopez and R. Iglesias and A. Caro and J. M. Perlado, JOURNAL OF NUCLEAR MATERIALS, 440, 98-103 (2013). (DOI: 10.1016/j.jnucmat.2013.04.001) abstract

Physical properties of liquid hexane and derived polar by-products of hexane autoxidation: molecular dynamics calculations using the TraPPE-UA force field, Carlos Campana and Ronald E. Miller, MOLECULAR SIMULATION, 39, 882-894 (2013). (DOI: 10.1080/08927022.2013.775439) abstract

Simulations of vapor-liquid phase equilibrium and interfacial tension in the CO2-H2O-NaCl system, Yang Liu and Thomas Lafitte and Athanassios Z. Panagiotopoulos and Pablo G. Debenedetti, AICHE JOURNAL, 59, 3514-3522 (2013). (DOI: 10.1002/aic.14042) abstract

Influence of temperature and free edges on the mechanical properties of graphene, M. A. N. Dewapriya and A. Srikantha Phani and R. K. N. D. Rajapakse, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 065017 (2013). (DOI: 10.1088/0965-0393/21/6/065017) abstract

Molecular dynamics simulations of PMMA slabs: role of annealing conditions, Yae-ji Kim and Keng-Hua Lin and Alejandro Strachan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 065010 (2013). (DOI: 10.1088/0965-0393/21/6/065010) abstract

Effects of temperature and strain rate on the deformation of amorphous polyethylene: a comparison between molecular dynamics simulations and experimental results, I. H. Sahputra and A. T. Echtermeyer, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 065016 (2013). (DOI: 10.1088/0965-0393/21/6/065016) abstract

Phase change and stress wave in picosecond laser-material interaction with shock wave formation, Chong Li and Jingchao Zhang and Xinwei Wang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 112, 677-687 (2013). (DOI: 10.1007/s00339-013-7770-8) abstract

Assembling structures and dynamics properties of perfluorooctane sulfonate (PFOS) at water-titanium oxide interfaces, Guangzhi He and Gang Pan and Meiyi Zhang, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 405, 189-194 (2013). (DOI: 10.1016/j.jcis.2013.05.003) abstract

On thermal conductivity of micro- and nanocellular polymer foams, Sriharsha S. Sundarram and Wei Li, POLYMER ENGINEERING AND SCIENCE, 53, 1901-1909 (2013). (DOI: 10.1002/pen.23452) abstract

Influence of Nanotwin Boundary on the Bauschinger's Effect in Cu: A Molecular Dynamics Simulation Study, D. Zhu and H. Zhang and D. Y. Li, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 44A, 4207-4217 (2013). (DOI: 10.1007/s11661-013-1752-5) abstract

A surface stacking fault energy approach to predicting defect nucleation in surface-dominated nanostructures, Jin-Wu Jiang and Austin M. Leach and Ken Gall and Harold S. Park and Timon Rabczuk, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 1915-1934 (2013). (DOI: 10.1016/j.jmps.2013.04.008) abstract

Molecular dynamics simulations with many-body potentials on multiple GPUs-The implementation, package and performance, Qing Hou and Min Li and Yulu Zhou and Jiechao Cui and Zhenguo Cui and Jun Wang, COMPUTER PHYSICS COMMUNICATIONS, 184, 2091-2101 (2013). (DOI: 10.1016/j.cpc.2013.03.026) abstract

Influence of double-tip scratch and single-tip scratch on nano- scratching process via molecular dynamics simulation, Peng Zhang and Hongwei Zhao and Chengli Shi and Lin Zhang and Hu Huang and Luquan Ren, APPLIED SURFACE SCIENCE, 280, 751-756 (2013). (DOI: 10.1016/j.apsusc.2013.05.056) abstract

A generalized reduced model of uniform and self-propagating reactions in reactive nanolaminates, Leen Alawieh and Timothy P. Weihs and Omar M. Knio, COMBUSTION AND FLAME, 160, 1857-1869 (2013). (DOI: 10.1016/j.combustflame.2013.03.016) abstract

A study of the size-dependent elastic properties of CdSe nanowires, Na Chen and Yiqun Xie and Feng Liu and Xiang Ye and WangZhou Shi, COMPUTATIONAL MATERIALS SCIENCE, 77, 245-249 (2013). (DOI: 10.1016/j.commatsci.2013.04.052) abstract

Active slip systems in bcc iron during nanoindentation: A molecular dynamics study, N. Naveen Kumar and R. Tewari and P. V. Durgaprasad and B. K. Dutta and G. K. Dey, COMPUTATIONAL MATERIALS SCIENCE, 77, 260-263 (2013). (DOI: 10.1016/j.commatsci.2013.04.048) abstract

Identification of intrinsic electron trapping sites in bulk amorphous silica from ab initio calculations, Al-Moatasem El-Sayed and Matthew B. Watkins and Alexander L. Shluger and Valeri V. Afanas'ev, MICROELECTRONIC ENGINEERING, 109, 68-71 (2013). (DOI: 10.1016/j.mee.2013.03.027) abstract

A computational study of Si-H bonds as precursors for neutral E ' centres in amorphous silica and at the Si/SiO2 interface, Sanliang Ling and Al-Moatasem El-Sayed and Francisco Lopez-Gejo and Matthew B. Watkins and V. V. Afanas'ev and Alexander L. Shluger, MICROELECTRONIC ENGINEERING, 109, 310-313 (2013). (DOI: 10.1016/j.mee.2013.03.028) abstract

Theoretical examination of picosecond phenol migration dynamics in phenylacetylene solution, Lucas Kocia and Steve M. Young and Yana A. Kholod and Michael D. Fayer and Mark S. Gordon and Andrew M. Rappe, CHEMICAL PHYSICS, 422, 175-183 (2013). (DOI: 10.1016/j.chemphys.2013.04.015) abstract

Intrinsic Fluid Interfaces and Nonlocality, Eva M. Fernandez and Enrique Chacon and Pedro Tarazona and Andrew O. Parry and Carlos Rascon, PHYSICAL REVIEW LETTERS, 111, 096104 (2013). (DOI: 10.1103/PhysRevLett.111.096104) abstract

Prediction of Structures and Atomization Energies of Small Silver Clusters, (Ag)(n), n < 100, Mingyang Chen and Jason E. Dyer and Keijing Li and David A. Dixon, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 8298-8313 (2013). (DOI: 10.1021/jp404493w) abstract

Improved Force Field for Molecular Modeling of Poly(3-hexylthiophene), Ram S. Bhatta and Yeneneh Y. Yimer and David S. Perry and Mesfin Tsige, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 10035-10045 (2013). (DOI: 10.1021/jp404629a) abstract

Thermomechanical properties and deformation of coarse-grained models of hard-soft block copolymers, Zhiwei Cui and L. Catherine Brinson, PHYSICAL REVIEW E, 88, 022602 (2013). (DOI: 10.1103/PhysRevE.88.022602) abstract

Molecular dynamics simulations on the melting, crystallization, and energetic reaction behaviors of Al/Cu core-shell nanoparticles, Xin-Lu Cheng and Jin-Ping Zhang and Hong Zhang and Feng Zhao, JOURNAL OF APPLIED PHYSICS, 114, 084310 (2013). (DOI: 10.1063/1.4819164) abstract

Interactions of twin boundaries with intrinsic point defects and carbon in silicon, Peter Kaeshammer and Talid Sinno, JOURNAL OF APPLIED PHYSICS, 114, 083505 (2013). (DOI: 10.1063/1.4819172) abstract

Phonon mediated loss in a graphene nanoribbon, K. Kunal and N. R. Aluru, JOURNAL OF APPLIED PHYSICS, 114, 084302 (2013). (DOI: 10.1063/1.4818612) abstract

Atomic-scale mechanism for pressure-induced amorphization of beta- eucryptite, Badri Narayanan and Ivar E. Reimanis and Cristian V. Ciobanu, JOURNAL OF APPLIED PHYSICS, 114, 083520 (2013). (DOI: 10.1063/1.4819452) abstract

Side chain fluorination and anion effect on the structure of 1-butyl-3-methylimidazolium ionic liquids, Henry Weber and Oldamur Holloczki and Alfonso S. Pensado and Barbara Kirchner, JOURNAL OF CHEMICAL PHYSICS, 139, 084502 (2013). (DOI: 10.1063/1.4818540) abstract

Assessment of mesoscopic particle-based methods in microfluidic geometries, Tongyang Zhao and Xiaogong Wang and Lei Jiang and Ronald G. Larson, JOURNAL OF CHEMICAL PHYSICS, 139, 084109 (2013). (DOI: 10.1063/1.4819124) abstract

Possible origin of the discrepancy in Peierls stresses of fcc metals: First-principles simulations of dislocation mobility in aluminum, Ilgyou Shin and Emily A. Carter, PHYSICAL REVIEW B, 88, 064106 (2013). (DOI: 10.1103/PhysRevB.88.064106) abstract

Synergetic Material and Structure Optimization Yields Robust Spider Web Anchorages, Nicola M. Pugno and Steven W. Cranford and Markus J. Buehler, SMALL, 9, 2747-2756 (2013). (DOI: 10.1002/smll.201201343) abstract

Oscillatory athermal quasistatic deformation of a model glass, Davide Fiocco and Giuseppe Foffi and Srikanth Sastry, PHYSICAL REVIEW E, 88, 020301 (2013). (DOI: 10.1103/PhysRevE.88.020301) abstract

Distribution of local relaxation events in an aging three-dimensional glass: Spatiotemporal correlation and dynamical heterogeneity, Anton Smessaert and Joerg Rottler, PHYSICAL REVIEW E, 88, 022314 (2013). (DOI: 10.1103/PhysRevE.88.022314) abstract

Effect of particle size and grafting density on the mechanical properties of polymer nanocomposites, Huikuan Chao and Robert A. Riggleman, POLYMER, 54, 5222-5229 (2013). (DOI: 10.1016/j.polymer.2013.07.018) abstract

Diffusion of rigid rodlike polymer in isotropic solutions studied by dissipative particle dynamics simulation, Tongyang Zhao and Xiaogong Wang, POLYMER, 54, 5241-5249 (2013). (DOI: 10.1016/j.polymer.2013.07.040) abstract

Entropy-Driven Molecular Separations in 2D-Nanoporous Materials, with Application to High-Performance Paraffin/Olefin Membrane Separations, Kylen Solvik and Jessica A. Weaver and Anna M. Brockway and Joshua Schrier, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 17050-17057 (2013). (DOI: 10.1021/jp404903g) abstract

Light Absorption in Organic Thin Films: The Importance of Oriented Molecules, Olga Guskova and Christoph Schuenemann and Klaus-Jochen Eichhorn and Karsten Walzer and Marieta Levichkova and Steffen Grundrnann and Jens-Uwe Sommer, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 17285-17293 (2013). (DOI: 10.1021/jp4048083) abstract

Molecular Dynamics Study of Cisplatin Release from Carbon Nanotubes Capped by Magnetic Nanoparticles, Tomasz Panczyk and Anna Jagusiak and Giorgia Pastorin and Wee Han Ang and Jolanta Narkiewicz-Michalek, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 17327-17336 (2013). (DOI: 10.1021/jp405593u) abstract

A new class of nanoengines based on thermoresponsive polymers: Conceptual design and behavior study, Mohammad Alaghemandi and Eckhard Spohr, CHEMICAL PHYSICS LETTERS, 581, 80-84 (2013). (DOI: 10.1016/j.cplett.2013.07.017) abstract

Reactive molecular dynamic simulations of early stage of wet oxidation of Si (001) surface, Mauludi Ariesto Pamungkas and Byung-Hyun Kim and Kwang-Ryeol Lee, JOURNAL OF APPLIED PHYSICS, 114, 073506 (2013). (DOI: 10.1063/1.4818941) abstract

A molecular dynamics investigation on mechanical properties of hydrogenated graphynes, Ying-Yan Zhang and Qing-Xiang Pei and Chien- Ming Wang and Yuan Cheng and Yong-Wei Zhang, JOURNAL OF APPLIED PHYSICS, 114, 073504 (2013). (DOI: 10.1063/1.4818623) abstract

Microstructure effects on shock response of Cu nanofoams, F. P. Zhao and H. A. Wu and S. N. Luo, JOURNAL OF APPLIED PHYSICS, 114, 073501 (2013). (DOI: 10.1063/1.4818487) abstract

A quasi-continuum hydrodynamic model for slit shaped nanochannel flow, Ravi Bhadauria and N. R. Aluru, JOURNAL OF CHEMICAL PHYSICS, 139, 074109 (2013). (DOI: 10.1063/1.4818165) abstract

Large scale molecular dynamics simulations of homogeneous nucleation, Juerg Diemand and Raymond Angelil and Kyoko K. Tanaka and Hidekazu Tanaka, JOURNAL OF CHEMICAL PHYSICS, 139, 074309 (2013). (DOI: 10.1063/1.4818639) abstract

Theoretical determination of anisotropic thermal conductivity for crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), Matthew P. Kroonblawd and Thomas D. Sewell, JOURNAL OF CHEMICAL PHYSICS, 139, 074503 (2013). (DOI: 10.1063/1.4816667) abstract

A comparative study by the grand canonical Monte Carlo and molecular dynamics simulations on the squeezing behavior of nanometers confined liquid films, Yongsheng Leng and Yuan Xiang and Yajie Lei and Qi Rao, JOURNAL OF CHEMICAL PHYSICS, 139, 074704 (2013). (DOI: 10.1063/1.4818536) abstract

Molecular dynamics study of neck growth in laser sintering of hollow silver nanoparticles with different heating rates, Shan Jiang and Yuwen Zhang and Yong Gan and Zhen Chen and Hao Peng, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, 335302 (2013). (DOI: 10.1088/0022-3727/46/33/335302) abstract

On the notch sensitivity of CuZr metallic glasses, Zhen-Dong Sha and Qing-Xiang Pei and Viacheslav Sorkin and Paulo S. Branicio and Yong-Wei Zhang and Huajian Gao, APPLIED PHYSICS LETTERS, 103, 081903 (2013). (DOI: 10.1063/1.4819099) abstract

Effect of tip shape on atomic-friction at graphite step edges, Zhijiang Ye and Alberto Otero-de-la-Roza and Erin R. Johnson and Ashlie Martini, APPLIED PHYSICS LETTERS, 103, 081601 (2013). (DOI: 10.1063/1.4818258) abstract

Screened environment-dependent reactive empirical bond-order potential for atomistic simulations of carbon materials, Romain Perriot and Xiang Gu and You Lin and Vasily V. Zhakhovsky and Ivan I. Oleynik, PHYSICAL REVIEW B, 88, 064101 (2013). (DOI: 10.1103/PhysRevB.88.064101) abstract

Correlation between structural relaxation and connectivity of icosahedral clusters in CuZr metallic glass-forming liquids, Z. W. Wu and M. Z. Li and W. H. Wang and K. X. Liu, PHYSICAL REVIEW B, 88, 054202 (2013). (DOI: 10.1103/PhysRevB.88.054202) abstract

A molecular dynamics study of tensile strength between a highly- crosslinked epoxy molding compound and a copper substrate, Shaorui Yang and Feng Gao and Jianmin Qu, POLYMER, 54, 5064-5074 (2013). (DOI: 10.1016/j.polymer.2013.07.019) abstract

Effective electrostatic interactions in mixtures of charged colloids, Jun Kyung Chung and Alan R. Denton, PHYSICAL REVIEW E, 88, 022306 (2013). (DOI: 10.1103/PhysRevE.88.022306) abstract

Grain size effect on the hardness of nanocrystal measured by the nanosize indenter, Xiaoming Liu and Fuping Yuan and Yueguang Wei, APPLIED SURFACE SCIENCE, 279, 159-166 (2013). (DOI: 10.1016/j.apsusc.2013.04.062) abstract

GPU-accelerated Classical Trajectory Calculation Direct Simulation Monte Carlo applied to shock waves, Paul Norman and Paolo Valentini and Thomas Schwartzentruber, JOURNAL OF COMPUTATIONAL PHYSICS, 247, 153-167 (2013). (DOI: 10.1016/j.jcp.2013.03.060) abstract

Improvement in thermal conductivity of paraffin by adding high aspect- ratio carbon-based nano-fillers, Hasan Babaei and Pawel Keblinski and J. M. Khodadadi, PHYSICS LETTERS A, 377, 1358-1361 (2013). (DOI: 10.1016/j.physleta.2013.03.040) abstract

Quasi-analytical solution for the stable system of the multi-layer folded graphene wrinkles, Yancheng Zhang and Ning Wei and Junhua Zhao and Yadong Gong and Timon Rabczuk, JOURNAL OF APPLIED PHYSICS, 114, 063511 (2013). (DOI: 10.1063/1.4817768) abstract

An exact method to obtain effective electrostatic interactions from computer simulations: The case of effective charge amplification, P. Gonzalez-Mozuelos and G. I. Guerrero-Garcia and M. Olvera de la Cruz, JOURNAL OF CHEMICAL PHYSICS, 139, 064709 (2013). (DOI: 10.1063/1.4817776) abstract

Nanoporous Structure of Semirigid Alternating Copolymers via Nitrogen Sorption and Molecular Simulation, Xu Zhou and Yi Li and Kyle E. Hart and Lauren J. Abbott and Zhixing Lin and Frantisek Svec and Coray M. Colina and S. Richard Turner, MACROMOLECULES, 46, 5968-5973 (2013). (DOI: 10.1021/ma4006582) abstract

Tunable Nanopatterns via the Constrained Dewetting of Polymer Brushes, Thomas Lee and Shaun C. Hendy and Chiara Neto, MACROMOLECULES, 46, 6326-6335 (2013). (DOI: 10.1021/ma400593z) abstract

Anisotropic propagation and upper frequency limitation of terahertz waves in graphene, XiaoYi Liu and FengChao Wang and HengAn Wu, APPLIED PHYSICS LETTERS, 103, 071904 (2013). (DOI: 10.1063/1.4818683) abstract

Large-scale molecular dynamics simulations of wear in diamond-like carbon at the nanoscale, Zhen-Dong Sha and Viacheslav Sorkin and Paulo S. Branicio and Qing-Xiang Pei and Yong-Wei Zhang and David J. Srolovitz, APPLIED PHYSICS LETTERS, 103, 073118 (2013). (DOI: 10.1063/1.4818713) abstract

Polarization as a field variable from molecular dynamics simulations, Kranthi K. Mandadapu and Jeremy A. Templeton and Jonathan W. Lee, JOURNAL OF CHEMICAL PHYSICS, 139, 054115 (2013). (DOI: 10.1063/1.4817004) abstract

Thermodynamic and structural signatures of water-driven methane-methane attraction in coarse-grained mW water, Bin Song and Valeria Molinero, JOURNAL OF CHEMICAL PHYSICS, 139, 054511 (2013). (DOI: 10.1063/1.4816005) abstract

Defecting controllability of bombarding graphene with different energetic atoms via reactive force field model, Xiao Yi Liu and Feng Chao Wang and Harold S. Park and Heng An Wu, JOURNAL OF APPLIED PHYSICS, 114, 054313 (2013). (DOI: 10.1063/1.4817790) abstract

Length-dependent lattice thermal conductivity of graphene and its macroscopic limit, Minkyu Park and Sun-Chul Lee and Yong-Sung Kim, JOURNAL OF APPLIED PHYSICS, 114, 053506 (2013). (DOI: 10.1063/1.4817175) abstract

Dynamic and Structural Properties of Room-Temperature Ionic Liquids near Silica and Carbon Surfaces, Song Li and Kee Sung Han and Guang Feng and Edward W. Hagaman and Lukas Vlcek and Peter T. Cummings, LANGMUIR, 29, 9744-9749 (2013). (DOI: 10.1021/la401172z) abstract

Evaporation of Nanodroplets on Heated Substrates: A Molecular Dynamics Simulation Study, Jianguo Zhang and Frederic Leroy and Florian Mueller- Plathe, LANGMUIR, 29, 9770-9782 (2013). (DOI: 10.1021/la401655h) abstract

Protein-Mediated Transformation of Lipid Vesicles into Tubular Networks, Mijo Simunovic and Carsten Mim and Thomas C. Marlovits and Guenter Resch and Vinzenz M. Unger and Gregory A. Voth, BIOPHYSICAL JOURNAL, 105, 711-719 (2013). (DOI: 10.1016/j.bpj.2013.06.039) abstract

Significant thickness dependence of the thermal resistance between few- layer graphenes, Yuxiang Ni and Yann Chalopin and Sebastian Volz, APPLIED PHYSICS LETTERS, 103, 061906 (2013). (DOI: 10.1063/1.4818341) abstract

Fast Ion Transport and Phase Separation in a Mechanically Driven Flow of Electrolytes through Tortuous Sub-Nanometer Nanochannels, Ling Liu and Xi Chen, CHEMPHYSCHEM, 14, 2413-2418 (2013). (DOI: 10.1002/cphc.201300201) abstract

Atomistic simulations on the mechanical properties of silicene nanoribbons under uniaxial tension, Yuhang Jing and Yi Sun and Hongwei Niu and Jun Shen, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 250, 1505-1509 (2013). (DOI: 10.1002/pssb.201349023) abstract

Influence of microstructural defects on the thermal conductivity of GaN: A molecular dynamics study, David Spiteri and James W. Pomeroy and Martin Kuball, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 250, 1541-1545 (2013). (DOI: 10.1002/pssb.201349052) abstract

Effect of Stone-Thrower-Wales defect on structural stability of graphene at zero and finite temperatures, J. A. Baimova and Liu Bo and S. V. Dmitriev and K. Zhou and A. A. Nazarov, EPL, 103, 46001 (2013). (DOI: 10.1209/0295-5075/103/46001) abstract

Atomic-scale dynamic process of deformation-induced stacking fault tetrahedra in gold nanocrystals, Jiang Wei Wang and Sankar Narayanan and Jian Yu Huang and Ze Zhang and Ting Zhu and Scott X. Mao, NATURE COMMUNICATIONS, 4, 2340 (2013). (DOI: 10.1038/ncomms3340) abstract

Inhomogeneous Transport in Model Hydrated Polymer Electrolyte Supported Ultrathin Films, Daiane Damasceno Borges and Alejandro A. Franco and Kourosh Malek and Gerard Gebel and Stefano Mossa, ACS NANO, 7, 6767-6773 (2013). (DOI: 10.1021/nn401624p) abstract

Simulation of the behavior of a Sigma 5 grain boundary under combined thermal and external shear loading, A. I. Dmitriev and A. Yu Nikonov, TECHNICAL PHYSICS LETTERS, 39, 709-712 (2013). (DOI: 10.1134/S1063785013080038) abstract

Control of surface wettability via strain engineering, Wei Xiong and Jefferson Zhe Liu and Zhi-Liang Zhang and Quan-Shui Zheng, ACTA MECHANICA SINICA, 29, 543-549 (2013). (DOI: 10.1007/s10409-013-0063-9) abstract

On the shear strength of tungsten nano-structures with embedded helium, R. D. Smirnov and S. I. Krasheninnikov, NUCLEAR FUSION, 53, 082002 (2013). (DOI: 10.1088/0029-5515/53/8/082002) abstract

Internal Correlations and Stability of Polydots, Soft Conjugated Polymeric Nanoparticles, Sabina Maskey and Naresh C. Osti and Dvora Perahia and Gary S. Grest, ACS MACRO LETTERS, 2, 700-704 (2013). (DOI: 10.1021/mz400225d) abstract

Electrostatic-Consistent Coarse-Grained Potentials for Molecular Simulations of Proteins, Enrico Spiga and Davide Alemani and Matteo T. Degiacomi and Michele Cascella and Matteo Dal Peraro, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 3515-3526 (2013). (DOI: 10.1021/ct400137q) abstract

Spontaneous athermal cross-slip nucleation at screw dislocation intersections in FCC metals and L1(2) intermetallics investigated via atomistic simulations, S. I. Rao and D. M. Dimiduk and J. A. El-Awady and T. A. Parthasarathy and M. D. Uchic and C. Woodward, PHILOSOPHICAL MAGAZINE, 93, 3012-3028 (2013). (DOI: 10.1080/14786435.2013.799788) abstract

Combined molecular dynamics-finite element multiscale modeling of thermal conduction in graphene epoxy nanocomposites, Bohayra Mortazavi and Olivier Benzerara and Hendrik Meyer and Julien Bardon and Said Ahzi, CARBON, 60, 356-365 (2013). (DOI: 10.1016/j.carbon.2013.04.048) abstract

Simulating the dynamics of complex plasmas, M. Schwabe and D. B. Graves, PHYSICAL REVIEW E, 88, 023101 (2013). (DOI: 10.1103/PhysRevE.88.023101) abstract

Measurement of indium concentration profiles and segregation efficiencies from high-angle annular dark field-scanning transmission electron microscopy images, Thorsten Mehrtens and Knut Mueller and Marco Schowalter and Dongzhi Hu and Daniel M. Schaadt and Andreas Rosenauer, ULTRAMICROSCOPY, 131, 1-9 (2013). (DOI: 10.1016/j.ultramic.2013.03.018) abstract

Molecular dynamics simulations of compressive yielding in cross-linked epoxies in the context of Argon theory, V. Sundararaghavan and A. Kumar, INTERNATIONAL JOURNAL OF PLASTICITY, 47, 111-125 (2013). (DOI: 10.1016/j.ijplas.2013.01.004) abstract

Large-scale molecular dynamics simulations of collision cascades caused by primary knock-on atoms in Fe, M. Warrier and M. C. Valsakumar, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 168, 615-619 (2013). (DOI: 10.1080/10420150.2013.792814) abstract

Effects of pre-introduced shear origin zones on mechanical property of ZrCu metallic glass, S. D. Feng and L. Qi and G. Li and W. Zhao and R. P. Liu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 373, 1-4 (2013). (DOI: 10.1016/j.jnoncrysol.2013.03.041) abstract

Wetting characterisation of silicon (1,0,0) surface, Murat Barisik and Ali Beskok, MOLECULAR SIMULATION, 39, 700-709 (2013). (DOI: 10.1080/08927022.2012.758854) abstract

Molecular dynamics simulation of erosion and surface evolution of tungsten due to bombardment with deuterium and carbon in Tokamak fusion environments, Xue Yang and Ahmed Hassanein, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 308, 80-87 (2013). (DOI: 10.1016/j.nimb.2013.05.012) abstract

a-Type edge dislocation mobility in wurtzite GaN using molecular dynamics, N. Scott Weingarten and Peter W. Chung, SCRIPTA MATERIALIA, 69, 311-314 (2013). (DOI: 10.1016/j.scriptamat.2013.05.005) abstract

Steered Molecular Dynamics Simulations on the Peeling and Shearing of Carbon Nanotubes on a Silicon Substrate, Wu-Gui Jiang and De-Feng Peng and Xi-Qiao Feng, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 13, 5374-5381 (2013). (DOI: 10.1166/jnn.2013.7466) abstract

Molecular dynamics based study and characterization of deformation mechanisms near a crack in a crystalline material, Jiaxi Zhang and Somnath Ghosh, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 1670-1690 (2013). (DOI: 10.1016/j.jmps.2013.04.004) abstract

The impact of sand slugs against beams and plates: Coupled discrete particle/finite element simulations, T. Liu and N. A. Fleck and H. N. G. Wadley and V. S. Deshpande, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 1798-1821 (2013). (DOI: 10.1016/j.jmps.2013.03.008) abstract

Five-fold twin and surface groove-induced abnormal size- and temperature-dependent yielding in Ag nanowires, Mingfei Sun and Ronggen Cao and Fei Xiao and Chuang Deng, SCRIPTA MATERIALIA, 69, 227-230 (2013). (DOI: 10.1016/j.scriptamat.2013.04.002) abstract

A hybrid atomistic-continuum model for fluid flow using LAMMPS and OpenFOAM, Ian A. Cosden and Jennifer R. Lukes, COMPUTER PHYSICS COMMUNICATIONS, 184, 1958-1965 (2013). (DOI: 10.1016/j.cpc.2013.03.009) abstract

Hydrodynamic forces implemented into LAMMPS through a lattice-Boltzmann fluid, F. E. Mackay and S. T. T. Ollila and C. Denniston, COMPUTER PHYSICS COMMUNICATIONS, 184, 2021-2031 (2013). (DOI: 10.1016/j.cpc.2013.03.024) abstract

Heat transfer mechanism across few-layer graphene by molecular dynamics, Meng Shen and Patrick K. Schelling and Pawel Keblinski, PHYSICAL REVIEW B, 88, 045444 (2013). (DOI: 10.1103/PhysRevB.88.045444) abstract

Discrete breathers in hydrogenated graphene, Bo Liu and Julia A. Baimova and Sergey V. Dmitriev and Xu Wang and Hongwei Zhu and Kun Zhou, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, 305302 (2013). (DOI: 10.1088/0022-3727/46/30/305302) abstract

Dynamic Defrosting on Nanostructured Superhydrophobic Surfaces, Jonathan B. Boreyko and Bernadeta R. Srijanto and Trung Dac Nguyen and Carlos Vega and Miguel Fuentes-Cabrera and C. Patrick Collier, LANGMUIR, 29, 9516-9524 (2013). (DOI: 10.1021/la401282c) abstract

Between Scylla and Charybdis: Hydrophobic Graphene-Guided Water Diffusion on Hydrophilic Substrates, Jin-Soo Kim and Jin Sik Choi and Mi Jung Lee and Bae Ho Park and Danil Bukhvalov and Young-Woo Son and Duhee Yoon and Hyeonsik Cheong and Jun-Nyeong Yun and Yousung Jung and Jeong Young Park and Miquel Salmeron, SCIENTIFIC REPORTS, 3, 2309 (2013). (DOI: 10.1038/srep02309) abstract

Bulge test at nano-scale: The surface effects, Tongqing Lu and Chao Chen and Kejie Zhao and Weixu Zhang and T. J. Wang, APPLIED PHYSICS LETTERS, 103, 053110 (2013). (DOI: 10.1063/1.4817298) abstract

Model-free test of local-density mean-field behavior in electric double layers, Brian Giera and Neil Henson and Edward M. Kober and Todd M. Squires and M. Scott Shell, PHYSICAL REVIEW E, 88, 011301 (2013). (DOI: 10.1103/PhysRevE.88.011301) abstract

Numerical integration of the extended variable generalized Langevin equation with a positive Prony representable memory kernel, Andrew D. Baczewski and Stephen D. Bond, JOURNAL OF CHEMICAL PHYSICS, 139, 044107 (2013). (DOI: 10.1063/1.4815917) abstract

Dendritic brushes under theta and poor solvent conditions, Leonidas N. Gergidis and Andreas Kalogirou and Antonios Charalambopoulos and Costas Vlahos, JOURNAL OF CHEMICAL PHYSICS, 139, 044913 (2013). (DOI: 10.1063/1.4816709) abstract

Molecular dynamics study of the pressure-dependent terahertz infrared absorption spectrum of alpha- and gamma-RDX, Andrey Pereverzev and Thomas D. Sewell and Donald L. Thompson, JOURNAL OF CHEMICAL PHYSICS, 139, 044108 (2013). (DOI: 10.1063/1.4813795) abstract

Diffusion, adsorption, and desorption of molecular hydrogen on graphene and in graphite, Justin Petucci and Carl LeBlond and Majid Karimi and Gianfranco Vidali, JOURNAL OF CHEMICAL PHYSICS, 139, 044706 (2013). (DOI: 10.1063/1.4813919) abstract

Anisotropy of Water Dynamics in Clays: Insights from Molecular Simulations for Experimental QENS Analysis, V. Marry and E. Dubois and N. Malikova and J. Breu and W. Haussler, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 15106-15115 (2013). (DOI: 10.1021/jp403501h) abstract

Graphitic Carbon-Water Nonbonded Interaction Parameters, Yanbin Wu and N. R. Aluru, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 8802-8813 (2013). (DOI: 10.1021/jp402051t) abstract

Thermodynamic and mechanical properties of copper precipitates in alpha-iron from atomistic simulations, Paul Erhart and Jaime Marian and Babak Sadigh, PHYSICAL REVIEW B, 88, 024116 (2013). (DOI: 10.1103/PhysRevB.88.024116) abstract

Graphene microsheets enter cells through spontaneous membrane penetration at edge asperities and corner sites, Yinfeng Li and Hongyan Yuan and Annette von dem Bussche and Megan Creighton and Robert H. Hurt and Agnes B. Kane and Huajian Gao, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 110, 12295-12300 (2013). (DOI: 10.1073/pnas.1222276110) abstract

Formation of quasi-icosahedral structures with multi-conjoint fivefold deformation twins in fivefold twinned metallic nanowires, Shan Jiang and Yonggang Shen and Yonggang Zheng and Zhen Chen, APPLIED PHYSICS LETTERS, 103, 041909 (2013). (DOI: 10.1063/1.4816666) abstract

Effect of crosslink formation on heat conduction in amorphous polymers, Gota Kikugawa and Tapan G. Desai and Pawel Keblinski and Taku Ohara, JOURNAL OF APPLIED PHYSICS, 114, 034302 (2013). (DOI: 10.1063/1.4813505) abstract

Tuning the thermal conductivity of silicene with tensile strain and isotopic doping: A molecular dynamics study, Qing-Xiang Pei and Yong- Wei Zhang and Zhen-Dong Sha and Vivek B. Shenoy, JOURNAL OF APPLIED PHYSICS, 114, 033526 (2013). (DOI: 10.1063/1.4815960) abstract

Dislocation nucleation on a near surface void leading to surface protrusion growth under an external electric field, A. S. Pohjonen and S. Parviainen and T. Muranaka and F. Djurabekova, JOURNAL OF APPLIED PHYSICS, 114, 033519 (2013). (DOI: 10.1063/1.4815938) abstract

Strain localization in a nanocrystalline metal: Atomic mechanisms and the effect of testing conditions, Timothy J. Rupert, JOURNAL OF APPLIED PHYSICS, 114, 033527 (2013). (DOI: 10.1063/1.4815965) abstract

The influence of the projectile's velocity and diameter on the amorphization of silicon by electrosprayed nanodroplets, Fernan Saiz and Rafael Borrajo-Pelaez and Manuel Gamero-Castano, JOURNAL OF APPLIED PHYSICS, 114, 034304 (2013). (DOI: 10.1063/1.4813416) abstract

Free energy calculations for molecular solids using GROMACS, J. L. Aragones and E. G. Noya and C. Valeriani and C. Vega, JOURNAL OF CHEMICAL PHYSICS, 139, 034104 (2013). (DOI: 10.1063/1.4812362) abstract

A guiding potential method for evaluating the bending rigidity of tensionless lipid membranes from molecular simulation, Shuhei Kawamoto and Takenobu Nakamura and Steven O. Nielsen and Wataru Shinoda, JOURNAL OF CHEMICAL PHYSICS, 139, 034108 (2013). (DOI: 10.1063/1.4811677) abstract

Wetting behavior of water droplet on solid surfaces in solvent environment: A molecular simulation study, Mengqiu Yan and Xiaoning Yang and Yujie Lu, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 429, 142-148 (2013). (DOI: 10.1016/j.colsurfa.2013.03.067) abstract

Hydrodynamic effects on flow-induced polymer translocation through a microfluidic channel, Xuejin Li and Igor V. Pivkin and Haojun Liang, POLYMER, 54, 4309-4317 (2013). (DOI: 10.1016/j.polymer.2013.06.022) abstract

Properties of liquid iron along the melting line up to Earth-core pressures, Yu D. Fomin and V. N. Ryzhov and V. V. Brazhkin, JOURNAL OF PHYSICS-CONDENSED MATTER, 25, 285104 (2013). (DOI: 10.1088/0953-8984/25/28/285104) abstract

Molecular Dynamics Simulations on Gate Opening in ZIF-8: Identification of Factors for Ethane and Propane Separation, Bin Zheng and Yichang Pan and Zhiping Lai and Kuo-Wei Huang, LANGMUIR, 29, 8865-8872 (2013). (DOI: 10.1021/la401015m) abstract

Predicting the Anchoring of Liquid Crystals at a Solid Surface: 5-Cyanobiphenyl on Cristobalite and Glassy Silica Surfaces of Increasing Roughness, Otello Maria Roscioni and Luca Muccioli and Raffaele Guido Della Valle and Antonio Pizzirusso and Matteo Ricci and Claudio Zannoni, LANGMUIR, 29, 8950-8958 (2013). (DOI: 10.1021/la400857s) abstract

Fractional Hoppinglike Motion in Columnar Mesophases of Semiflexible Rodlike Particles, Saber Naderi and Emilie Pouget and Pierre Ballesta and Paul van der Schoot and M. Paul Lettinga and Eric Grelet, PHYSICAL REVIEW LETTERS, 111, 037801 (2013). (DOI: 10.1103/PhysRevLett.111.037801) abstract

Deformation mechanisms of irradiated metallic nanofoams, L. A. Zepeda- Ruiz and E. Martinez and M. Caro and E. G. Fu and A. Caro, APPLIED PHYSICS LETTERS, 103, 031909 (2013). (DOI: 10.1063/1.4813863) abstract

Molecular dynamics simulation of damage cascade creation in SiC composites containing SiC/graphite interface, Joseph Wallace and Di Chen and Jing Wang and Lin Shao, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 307, 81-85 (2013). (DOI: 10.1016/j.nimb.2013.02.036) abstract

Molecular dynamics simulation of Coulomb explosion and structural changes in silicon, Zhongyu Li and Di Chen and Jing Wang and Lin Shao, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 307, 86-88 (2013). (DOI: 10.1016/j.nimb.2013.02.049) abstract

Influence of ion irradiation induced defects on mechanical properties of copper nanowires, Weina Li and Lixin Sun and Jianming Xue and Jianxiang Wang and Huiling Duan, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 307, 158-164 (2013). (DOI: 10.1016/j.nimb.2013.01.013) abstract

Predicting alloy vibrational mode properties using lattice dynamics calculations, molecular dynamics simulations, and the virtual crystal approximation, Jason M. Larkin and Alan J. H. McGaughey, JOURNAL OF APPLIED PHYSICS, 114, 023507 (2013). (DOI: 10.1063/1.4812737) abstract

Modeling mechanophore activation within a crosslinked glassy matrix, Meredith N. Silberstein and Kyoungmin Min and Lee D. Cremar and Cassandra M. Degen and Todd J. Martinez and Narayana R. Aluru and Scott R. White and Nancy R. Sottos, JOURNAL OF APPLIED PHYSICS, 114, 023504 (2013). (DOI: 10.1063/1.4812581) abstract

Fluctuating hydrodynamics simulations of coarse-grained lipid membranes under steady-state conditions and in shear flow, Erik G. Brandt, PHYSICAL REVIEW E, 88, 012714 (2013). (DOI: 10.1103/PhysRevE.88.012714) abstract

Intrinsic loss due to unstable modes in graphene, K. Kunal and N. R. Aluru, NANOTECHNOLOGY, 24, 275701 (2013). (DOI: 10.1088/0957-4484/24/27/275701) abstract

Molecular Simulations on the Structure and Dynamics of Water-Methane Fluids between Na-Montmorillonite Clay Surfaces at Elevated Temperature and Pressure, Qi Rao and Yuan Xiang and Yongsheng Leng, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 14061-14069 (2013). (DOI: 10.1021/jp403349p) abstract

Evolution of Pt Nanoparticles Supported on Fishbone-Type Carbon Nanofibers with Cone-Helix Structures: A Molecular Dynamics Study, Hong-Ye Cheng and Yi-An Zhu and Per-Olof Astrand and De Chen and Ping Li and Xing-Gui Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 14261-14271 (2013). (DOI: 10.1021/jp401319n) abstract

Lattice Boltzmann simulations of anisotropic particles at liquid interfaces, F. Gunther and F. Janoschek and S. Frijters and J. Harting, COMPUTERS & FLUIDS, 80, 184-189 (2013). (DOI: 10.1016/j.compfluid.2012.03.020) abstract

Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in alpha-Fe, Paul Erhart and Babak Sadigh, PHYSICAL REVIEW LETTERS, 111, 025701 (2013). (DOI: 10.1103/PhysRevLett.111.025701) abstract

Mg Doping Affects Dislocation Core Structures in GaN, S. K. Rhode and M. K. Horton and M. J. Kappers and S. Zhang and C. J. Humphreys and R. O. Dusane and S. -L. Sahonta and M. A. Moram, PHYSICAL REVIEW LETTERS, 111, 025502 (2013). (DOI: 10.1103/PhysRevLett.111.025502) abstract

Toward Effective CO2/CH4 Separations by Sulfur-Containing PIMs via Predictive Molecular Simulations, Kyle E. Hart and Lauren J. Abbott and Neil B. McKeown and Coray M. Colina, MACROMOLECULES, 46, 5371-5380 (2013). (DOI: 10.1021/ma400334b) abstract

Influence of Cation Type on Ionic Aggregates in Precise Ionomers, Dan S. Bolintineanu and Mark J. Stevens and Amalie L. Frischknecht, MACROMOLECULES, 46, 5381-5392 (2013). (DOI: 10.1021/ma400848m) abstract

Competitive I-2 Sorption by Cu-BTC from Humid Gas Streams, Dorina F. Sava and Karena W. Chapman and Mark A. Rodriguez and Jeffery A. Greathouse and Paul S. Crozier and Haiyan Zhao and Peter J. Chupas and Tina M. Nenoff, CHEMISTRY OF MATERIALS, 25, 2591-2596 (2013). (DOI: 10.1021/cm401762g) abstract

Thermal fluctuations of hydrodynamic flows in nanochannels, Francois Detcheverry and Lyderic Bocquet, PHYSICAL REVIEW E, 88, 012106 (2013). (DOI: 10.1103/PhysRevE.88.012106) abstract

Water polarization induced by thermal gradients: The extended simple point charge model (SPC/E), J. A. Armstrong and F. Bresme, JOURNAL OF CHEMICAL PHYSICS, 139, 014504 (2013). (DOI: 10.1063/1.4811291) abstract

Template-assisted nanostructure fabrication by glancing angle deposition: a molecular dynamics study, Junjie Zhang and Yongzhi Cao and Qiang Gao and Chao Wu and Fuli Yu and Yingchun Liang, NANOSCALE RESEARCH LETTERS, 8, 312 (2013). (DOI: 10.1186/1556-276X-8-312) abstract

Efficient and Accurate Methods for Characterizing Effects of Framework Flexibility on Molecular Diffusion in Zeolites: CH4 Diffusion in Eight Member Ring Zeolites, Rohan V. Awati and Peter I. Ravikovitch and David S. Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 13462-13473 (2013). (DOI: 10.1021/jp402959t) abstract

Partition and Structure of Aqueous NaCl and CaCl2 Electrolytes in Carbon-Slit Electrodes, R. K. Kalluri and T. A. Ho and J. Biener and M. M. Biener and A. Striolo, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 13609-13619 (2013). (DOI: 10.1021/jp4002127) abstract

Simple model for chain packing and crystallization of soft colloidal polymers, Robert S. Hoy and Nikos Ch. Karayiannis, PHYSICAL REVIEW E, 88, 012601 (2013). (DOI: 10.1103/PhysRevE.88.012601) abstract

On "bubbly" structures in plasma facing components, S. I. Krasheninnikov and R. D. Smirnov, JOURNAL OF NUCLEAR MATERIALS, 438, S861-S864 (2013). (DOI: 10.1016/j.jnucmat.2013.01.186) abstract

Molecular dynamics simulations on the effect of sub-surface helium bubbles on the sputtering yield of tungsten, F. Sefta and N. Juslin and K. D. Hammond and B. D. Wirth, JOURNAL OF NUCLEAR MATERIALS, 438, S493-S496 (2013). (DOI: 10.1016/j.jnucmat.2013.01.101) abstract

Performance modeling of microsecond scale biological molecular dynamics simulations on heterogeneous architectures, Pratul K. Agarwal and Scott Hampton and Jeffrey Poznanovic and Arvind Ramanthan and Sadaf R. Alam and Paul S. Crozier, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 25, 1356-1375 (2013). (DOI: 10.1002/cpe.2943) abstract

Pivot Algorithm and Push-off Method for Efficient System Generation of All-Atom Polymer Melts: Application to Hydroxyl-Terminated Polybutadiene, Markus G. Froehlich and Thomas D. Sewell, MACROMOLECULAR THEORY AND SIMULATIONS, 22, 344-353 (2013). (DOI: 10.1002/mats.201300103) abstract

Sample Size Dependence of Crack-tip Microstructure and Stress Evolutions in Single Crystal Nickel, Wen-Ping Wu and Zong-Zhuan Yao, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 93, 235-252 (2013). abstract

Failure of Graphdiyne: Structurally Directed Delocalized Crack Propagation, Dieter B. Brommer and Markus J. Buehler, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, 040908 (2013). (DOI: 10.1115/1.4024176) abstract

Surface Energy-Controlled Self-Collapse of Carbon Nanotube Bundles With Large and Reversible Volumetric Deformation, Yuan Cheng and Nicola Maria Pugno and Xinghua Shi and Bin Chen and Huajian Gao, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, 040902 (2013). (DOI: 10.1115/1.4024174) abstract

Evolution of Pt Clusters on Graphene Induced by Electron Irradiation, Cezhou Dong and Wenpeng Zhu and Siyuan Zhao and Peng Wang and Hongtao Wang and Wei Yang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, 040904 (2013). (DOI: 10.1115/1.4024168) abstract

Molecular Mass Transportation Via Carbon Nanoscrolls, Yinjun Huang and Teng Li, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, 040903 (2013). (DOI: 10.1115/1.4024167) abstract

On the Fracture of Supported Graphene Under Pressure, Zhigong Song and Zhiping Xu and Xianliang Huang and Ji-Yeun Kim and Quanshui Zheng, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, 040911 (2013). (DOI: 10.1115/1.4024198) abstract

Numerical Analysis of Circular Graphene Bubbles, Peng Wang and Wei Gao and Zhiyi Cao and Kenneth M. Liechti and Rui Huang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, 040905 (2013). (DOI: 10.1115/1.4024169) abstract

Strengthening effect of single-atomic-layer graphene in metal-graphene nanolayered composites, Youbin Kim and Jinsup Lee and Min Sun Yeom and Jae Won Shin and Hyungjun Kim and Yi Cui and Jeffrey W. Kysar and James Hone and Yousung Jung and Seokwoo Jeon and Seung Min Han, NATURE COMMUNICATIONS, 4, 2114 (2013). (DOI: 10.1038/ncomms3114) abstract

On the Conditions of Strain Localization and Microstructure Fragmentation under High-Rate Loading, M. P. Bondar and S. G. Psakhie and A. I. Dmitriev and A. Yu Nikonov, PHYSICAL MESOMECHANICS, 16, 191-199 (2013). (DOI: 10.1134/S1029959913030028) abstract

An SPMD-Like Algorithm for Parallelizing Molecular Dynamics Using OpenMP, Mingze Bai and Shixin Sun and Hong Tang and Yusheng Dou and Glenn V. Lo, COMPUTING IN SCIENCE & ENGINEERING, 15, 48-56 (2013). abstract

Atomic Structure and Magnetic Properties of HfCo7 Alloy, Manh Cuong Nguyen and Liqin Ke and Xin Zhao and Vladimir Antropov and Cai-Zhuang Wang and Kai-Ming Ho, IEEE TRANSACTIONS ON MAGNETICS, 49, 3281-3283 (2013). (DOI: 10.1109/TMAG.2013.2240272) abstract

Bending of Layer-by-Layer Films Driven by an External Magnetic Field, Celina M. Miyazaki and Antonio Riul Jr. and David S. Dos Santos Jr. and Mariselma Ferreira and Carlos J. L. Constantino and Marcelo A. Pereira- da-Silva and Ricardo Paupitz and Douglas S. Galvao and Osvaldo N. Oliveira Jr., INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 14, 12953-12969 (2013). (DOI: 10.3390/ijms140712953) abstract

A modified kinetic theory for frictional granular flows in dense and dilute regimes, Sebastian Chialvo and Sankaran Sundaresan, PHYSICS OF FLUIDS, 25, 070603 (2013). (DOI: 10.1063/1.4812804) abstract

Comparison of Molecular and Primitive Solvent Models for Electrical Double Layers in Nanochannels, Jonathan W. Lee and Jeremy A. Templeton and Kranthi K. Mandadapu and Jonathan A. Zimmerman, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 3051-3061 (2013). (DOI: 10.1021/ct4002043) abstract

Tungsten surface evolution by helium bubble nucleation, growth and rupture, Faiza Sefta and Karl D. Hammond and Niklas Juslin and Brian D. Wirth, NUCLEAR FUSION, 53, 073015 (2013). (DOI: 10.1088/0029-5515/53/7/073015) abstract

Mechanical properties of irradiated single-layer graphene, Corinne Carpenter and Dimitrios Maroudas and Ashwin Ramasubramaniam, APPLIED PHYSICS LETTERS, 103, 013102 (2013). (DOI: 10.1063/1.4813010) abstract

Comparison of isotope effects on thermal conductivity of graphene nanoribbons and carbon nanotubes, Xiuqiang Li and Jie Chen and Chenxi Yu and Gang Zhang, APPLIED PHYSICS LETTERS, 103, 013111 (2013). (DOI: 10.1063/1.4813111) abstract

Tunable mechanical properties of diamond superlattices generated by interlayer bonding in twisted bilayer graphene, Alyne S. Machado and Dimitrios Maroudas and Andre R. Muniz, APPLIED PHYSICS LETTERS, 103, 013113 (2013). (DOI: 10.1063/1.4813271) abstract

Molecular dynamics simulations of an electrified water/Pt(111) interface using point charge dissociative water, Kuan-Yu Yeh and Michael J. Janik and Janna K. Maranas, ELECTROCHIMICA ACTA, 101, 308-325 (2013). (DOI: 10.1016/j.electacta.2013.03.107) abstract

Molecular Dynamics Simulation on Mechanics of Mg2Si Nanofilm, Rui Yu and Shuyong Yang and Pengcheng Zhai and Lisheng Liu, JOURNAL OF ELECTRONIC MATERIALS, 42, 1458-1462 (2013). (DOI: 10.1007/s11664-012-2289-x) abstract

Effects of Disordered Atoms and Nanopores on Mechanical Properties of beta-Zn4Sb3: a Molecular Dynamics Study, Guodong Li and Yao Li and Qingjie Zhang and Lisheng Liu and Pengcheng Zhai, JOURNAL OF ELECTRONIC MATERIALS, 42, 1514-1521 (2013). (DOI: 10.1007/s11664-012-2305-1) abstract

Dislocations with edge components in nanocrystalline bcc Mo, G. M. Cheng and W. Z. Xu and W. W. Jian and H. Yuan and M. H. Tsai and Y. T. Zhu and Y. F. Zhang and P. C. Millett, JOURNAL OF MATERIALS RESEARCH, 28, 1820-1826 (2013). (DOI: 10.1557/jmr.2012.403) abstract

Virtual diffraction analysis of Ni 010 symmetric tilt grain boundaries, S. P. Coleman and D. E. Spearot and L. Capolungo, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 055020 (2013). (DOI: 10.1088/0965-0393/21/5/055020) abstract

An empirical model for silver tantalate, H. Gao and A. Otero-de-la- Roza and S. M. Aouadi and E. R. Johnson and A. Martini, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, UNSP 055002 (2013). (DOI: 10.1088/0965-0393/21/5/055002) abstract

The heat dissipation model and desensitizing mechanism of the HMX/additive interfaces: a theoretical investigation based on linear response theory, Yao Long and Jun Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 055025 (2013). (DOI: 10.1088/0965-0393/21/5/055025) abstract

Shear responses of (1)over-bar 1 0-tilt 115/111 asymmetric tilt grain boundaries in fcc metals by atomistic simulations, Liang Wan and Ju Li, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 055013 (2013). (DOI: 10.1088/0965-0393/21/5/055013) abstract

Effects of anisotropy on the equilibrium shape of nanoscale pores at grain boundaries, Paul Wynblatt and Dominique Chatain, ACTA MATERIALIA, 61, 4572-4580 (2013). (DOI: 10.1016/j.actamat.2013.04.025) abstract

Role of Guest Molecules on the Hydrate Growth at Vapor-Liquid Interfaces, Dongsheng Bai and Bei Liu and Guangjin Chen and Xianren Zhang and Wenchuan Wang, AICHE JOURNAL, 59, 2621-2629 (2013). (DOI: 10.1002/aic.14011) abstract

Ionic Liquid Confined in Nafion: Toward Molecular-Level Understanding, Delin Sun and Jian Zhou, AICHE JOURNAL, 59, 2630-2639 (2013). (DOI: 10.1002/aic.14009) abstract

Interaction between P3HT and Au/Ag/Cu/Al nanowires: A molecular dynamics study, Esmaeil Zaminpayma, COMPUTATIONAL MATERIALS SCIENCE, 75, 24-28 (2013). (DOI: 10.1016/j.commatsci.2013.03.040) abstract

Mechanical behavior of gallium nitride nanosheets using molecular dynamics, J. V. N. Sarma and Rajib Chowdhury and R. Jayaganthan, COMPUTATIONAL MATERIALS SCIENCE, 75, 29-34 (2013). (DOI: 10.1016/j.commatsci.2013.03.035) abstract

Numerical analysis of shape transition in graphene nanoribbons, Mingchao Wang and Cheng Yan and Lin Ma and Ning Hu and Guangping Zhang, COMPUTATIONAL MATERIALS SCIENCE, 75, 69-72 (2013). (DOI: 10.1016/j.commatsci.2013.04.014) abstract

A molecular dynamics study on sI hydrogen hydrate, S. Mondal and S. Ghosh and P. K. Chattaraj, JOURNAL OF MOLECULAR MODELING, 19, 2785-2790 (2013). (DOI: 10.1007/s00894-012-1625-7) abstract

Nonlinear failure analysis of carbon nanotubes by using molecular- mechanics based models, Cengiz Baykasoglu and Mesut Kirca and Ata Mugan, COMPOSITES PART B-ENGINEERING, 50, 150-157 (2013). (DOI: 10.1016/j.compositesb.2013.02.008) abstract

Use of a two-dimensional discrete-element line-sink model to gain insight into tunnelling-induced deformations, T. Bym and G. Marketos and J. B. Burland and C. O'Sullivan, GEOTECHNIQUE, 63, 791-795 (2013). (DOI: 10.1680/geot.12.T.003) abstract

Direct micromechanics derivation and DEM confirmation of the elastic moduli of isotropic particulate materials: Part I No particle rotation, J. A. Fleischmann and W. J. Drugan and M. E. Plesha, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 1569-1584 (2013). (DOI: 10.1016/j.jmps.2013.01.010) abstract

Graphene mediated thermal resistance reduction at strongly coupled interfaces, Ming Hu and Dimos Poulikakos, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 62, 205-213 (2013). (DOI: 10.1016/j.ijheatmasstransfer.2013.02.045) abstract

Comparison of Cu thin films deposited on Si substrates with different surfaces and temperatures, Jun Zhang and Chong Liu and Jing Fan, APPLIED SURFACE SCIENCE, 276, 417-423 (2013). (DOI: 10.1016/j.apsusc.2013.03.109) abstract

Parallel multiscale simulations of a brain aneurysm, Leopold Grinberg and Dmitry A. Fedosov and George Em Karniadakis, JOURNAL OF COMPUTATIONAL PHYSICS, 244, 131-147 (2013). (DOI: 10.1016/j.jcp.2012.08.023) abstract

Molecular dynamics simulations of the deformation behavior of gadolinia-doped ceria solid electrolytes under tensile loading, Yi Sun and Chen Wang and Yunjun Chen, JOURNAL OF POWER SOURCES, 233, 131-138 (2013). (DOI: 10.1016/j.jpowsour.2013.01.139) abstract

The role of graphene in enhancing the stiffness of polymeric material: A molecular modeling approach, R. Rahman, JOURNAL OF APPLIED PHYSICS, 113, 243503 (2013). (DOI: 10.1063/1.4812275) abstract

Molecular dynamics investigation of the thermomechanical behavior of monolayer GaN, J. V. N. Sarma and Rajib Chowdhury and R. Jayaganthan, JOURNAL OF APPLIED PHYSICS, 113, 243504 (2013). (DOI: 10.1063/1.4812328) abstract

Elementary Mechanisms of Shear-Coupled Grain Boundary Migration, A. Rajabzadeh and F. Mompiou and M. Legros and N. Combe, PHYSICAL REVIEW LETTERS, 110, 265507 (2013). (DOI: 10.1103/PhysRevLett.110.265507) abstract

Peierls Stress of Dislocations in Molecular Crystal Cyclotrimethylene Trinitramine, Nithin Mathew and Catalin R. Picu and Peter. W. Chung, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 5326-5334 (2013). (DOI: 10.1021/jp401368t) abstract

Molecular Dynamics Simulation and Characterization of Graphene- Cellulose Nanocomposites, R. Rahman and J. T. Foster and A. Haque, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 5344-5353 (2013). (DOI: 10.1021/jp402814t) abstract

Boron Nitride Mono layer: A Strain-Tunable Nanosensor, M. Neek-Amal and J. Beheshtian and A. Sadeghi and K. H. Michel and F. M. Peeters, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 13261-13267 (2013). (DOI: 10.1021/jp402122c) abstract

Toughness Governs the Rupture of the Interfacial H-Bond Assemblies at a Critical Length Scale in Hybrid Materials, Navid Sakhavand and Prakash Muthuramalingam and Rouzbeh Shahsavari, LANGMUIR, 29, 8154-8163 (2013). (DOI: 10.1021/la4014015) abstract

A Combined Experimental and Computational Study of the Substituent Effect on Micellar Behavior of gamma-Substituted Thermoresponsive Amphiphilic Poly(epsilon-caprolactone)s, Jing Hao and Yixing Cheng and R. J. K. Udayana Ranatunga and Suchithra Senevirathne and Michael C. Biewer and Steven O. Nielsen and Qian Wang and Mihaela C. Stefan, MACROMOLECULES, 46, 4829-4838 (2013). (DOI: 10.1021/ma400855z) abstract

Influence of Backbone Rigidity on Nanoscale Confinement Effects in Model Glass-Forming Polymers, Amit Shavit and Robert A. Riggleman, MACROMOLECULES, 46, 5044-5052 (2013). (DOI: 10.1021/ma400210w) abstract

Investigation of ripple-limited low-field mobility in large-scale graphene nanoribbons, M. Luisier and T. B. Boykin and Z. Ye and A. Martini and G. Klimeck and N. Kharche and X. Jiang and S. Nayak, APPLIED PHYSICS LETTERS, 102, 253506 (2013). (DOI: 10.1063/1.4811761) abstract

Growth of single-walled Ag and Cu nanotubes confined in carbon nanotubes, studied by molecular dynamics simulations, Yang Han and Rui Li and Yong Ge and Jinming Dong, JOURNAL OF APPLIED PHYSICS, 113, 234303 (2013). (DOI: 10.1063/1.4811368) abstract

Molecular dynamics simulation of radiation damage in CaCd6 quasicrystal cubic approximant up to 10 keV, P. H. Chen and K. Avchachov and K. Nordlund and K. Pussi, JOURNAL OF CHEMICAL PHYSICS, 138, 234505 (2013). (DOI: 10.1063/1.4811183) abstract

Multiscale modeling with smoothed dissipative particle dynamics, Pandurang M. Kulkarni and Chia-Chun Fu and M. Scott Shell and L. Gary Leal, JOURNAL OF CHEMICAL PHYSICS, 138, 234105 (2013). (DOI: 10.1063/1.4810754) abstract

Prebiotic Chemistry within a Simple Impacting Icy Mixture, Nir Goldman and Isaac Tamblyn, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 5124-5131 (2013). (DOI: 10.1021/jp402976n) abstract

New Twin Structures in GaN Nanowires, Sheng Dai and Jiong Zhao and Mo- rigen He and Hao Wu and Lin Xie and Jing Zhu, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 12895-12901 (2013). (DOI: 10.1021/jp403263u) abstract

Effect of Carbon Nanotube Dispersion on Glass Transition in Cross- Linked Epoxy-Carbon Nanotube Nanocomposites: Role of Interfacial Interactions, Ketan S. Khare and Rajesh Khare, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 7444-7454 (2013). (DOI: 10.1021/jp401614p) abstract

Negative expansions of interatomic distances in metallic melts, Hongbo Lou and Xiaodong Wang and Qingping Cao and Dongxian Zhang and Jing Zhang and Tiandou Hu and Ho-kwang Mao and Jian-zhong Jiang, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 110, 10068-10072 (2013). (DOI: 10.1073/pnas.1307967110) abstract

Nanoparticles Adsorbed at the Water/Oil Interface: Coverage and Composition Effects on Structure and Diffusion, Xuan-Cuong Luu and Jing Yu and Alberto Striolo, LANGMUIR, 29, 7221-7228 (2013). (DOI: 10.1021/la304828u) abstract

Effect of Interface Phase Transformations on Diffusion and Segregation in High-Angle Grain Boundaries, T. Frolov and S. V. Divinski and M. Asta and Y. Mishin, PHYSICAL REVIEW LETTERS, 110, 255502 (2013). (DOI: 10.1103/PhysRevLett.110.255502) abstract

Atomistic scale tribological behaviors in nano-grained and single crystal copper systems, Kun Sun and Liang Fang and Zhiyang Yan and Jiapeng Sun, WEAR, 303, 191-201 (2013). (DOI: 10.1016/j.wear.2013.03.011) abstract

A molecular dynamics study of the effect of impact velocity, particle size and angle of impact of abrasive grain in the Vibration Assisted Nano Impact-machining by Loose Abrasives, Sagil James and Murali M. Sundaram, WEAR, 303, 510-518 (2013). (DOI: 10.1016/j.wear.2013.03.039) abstract

Structural and dynamic properties of calcium aluminosilicate melts: A molecular dynamics study, M. Bouhadja and N. Jakse and A. Pasturel, JOURNAL OF CHEMICAL PHYSICS, 138, 224510 (2013). (DOI: 10.1063/1.4809523) abstract

Neutral-cluster implantation in polymers by computer experiments, Roberto Cardia and Claudio Melis and Luciano Colombo, JOURNAL OF APPLIED PHYSICS, 113, 224307 (2013). (DOI: 10.1063/1.4810933) abstract

Atomic-Scale Quantification of the Chemical Modification of Polystyrene through S, SC, and SH Deposition from Molecular Dynamics Simulations, Kamal Choudhary and Leah B. Hill and Connor Glosser and Travis W. Kemper and Eric W. Bucholz and Susan B. Sinnott, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 12103-12110 (2013). (DOI: 10.1021/jp401143h) abstract

Molecular Dynamics Simulation of Homogeneous Crystal Nucleation in Polyethylene, Peng Yi and C. Rebecca Locker and Gregory C. Rutledge, MACROMOLECULES, 46, 4723-4733 (2013). (DOI: 10.1021/ma4004659) abstract

Quantifying Disorder through Conditional Entropy: An Application to Fluid Mixing, Giovanni B. Brandani and Marieke Schor and Cait E. MacPhee and Helmut Grubmueller and Ulrich Zachariae and Davide Marenduzzo, PLOS ONE, 8, UNSP e65617 (2013). (DOI: 10.1371/journal.pone.0065617) abstract

The underestimated thermal conductivity of graphene in thermal-bridge measurement: A computational study, Chenxi Yu and Gang Zhang, JOURNAL OF APPLIED PHYSICS, 113, 214304 (2013). (DOI: 10.1063/1.4809554) abstract

Fluorescence correlation spectroscopy of repulsive systems: Theory, simulation, and experiment, Ligang Feng and Jingfa Yang and Jiang Zhao and Dapeng Wang and Kaloian Koynov and Hans-Juergen Butt, JOURNAL OF CHEMICAL PHYSICS, 138, 214902 (2013). (DOI: 10.1063/1.4807860) abstract

Self-assembly of binary nanoparticles on soft elastic shells, Yangwei Jiang and Dong Zhang and Yankang Jin and Linxi Zhang, JOURNAL OF CHEMICAL PHYSICS, 138, 214901 (2013). (DOI: 10.1063/1.4807592) abstract

Evaluation of coarse-grained mapping schemes for polysaccharide chains in cellulose, Sergiy Markutsya and Ajitha Devarajan and John Y. Baluyut and Theresa L. Windus and Mark S. Gordon and Monica H. Lamm, JOURNAL OF CHEMICAL PHYSICS, 138, 214108 (2013). (DOI: 10.1063/1.4808025) abstract

Wetting on flexible hydrophilic pillar-arrays, Quanzi Yuan and Ya-Pu Zhao, SCIENTIFIC REPORTS, 3, 1944 (2013). (DOI: 10.1038/srep01944) abstract

Surface-induced structural transformation in nanowires, Fei Ma and Ke- Wei Xu and Paul K. Chu, MATERIALS SCIENCE & ENGINEERING R-REPORTS, 74, 173-209 (2013). (DOI: 10.1016/j.mser.2013.05.001) abstract

The Formation of Molecular Junctions between Graphene Sheets, Xin Wu and Haiyan Zhao and Minlin Zhong and Hidekazu Murakawa and Masahiro Tsukamoto, MATERIALS TRANSACTIONS, 54, 940-946 (2013). (DOI: 10.2320/matertrans.MD201213) abstract

Challenges in Multiscale Modeling of Polymer Dynamics, Ying Li and Brendan C. Abberton and Martin Kroeger and Wing Kam Liu, POLYMERS, 5, 751-832 (2013). (DOI: 10.3390/polym5020751) abstract

Numerical and experimental simulation of wave formation during explosion welding, S. K. Godunov and S. P. Kiselev and I. M. Kulikov and V. I. Mali, PROCEEDINGS OF THE STEKLOV INSTITUTE OF MATHEMATICS, 281, 12-26 (2013). (DOI: 10.1134/S0081543813040032) abstract

Zwitterion Functionalized Carbon Nanotube/Polyamide Nanocomposite Membranes for Water Desalination, Wai-Fong Chan and Hang-yan Chen and Anil Surapathi and Michael G. Taylor and Xiaohong Hao and Eva Marand and J. Karl Johnson, ACS NANO, 7, 5308-5319 (2013). (DOI: 10.1021/nn4011494) abstract

A stochastic algorithm for modeling heat welded random carbon nanotube network, M. Kirca and X. Yang and A. C. To, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 259, 1-9 (2013). (DOI: 10.1016/j.cma.2013.02.014) abstract

Ice or water: thermal properties of monolayer water adsorbed on a substrate, Jigger Cheh and Yi Gao and Chunlei Wang and Hong Zhao and Haiping Fang, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, UNSP P06009 (2013). (DOI: 10.1088/1742-5468/2013/06/P06009) abstract

How Graphene Slides: Measurement and Theory of Strain-Dependent Frictional Forces between Graphene and SiO2, Alexander L. Kitt and Zenan Qi and Sebastian Remi and Harold S. Park and Anna K. Swan and Bennett B. Goldberg, NANO LETTERS, 13, 2605-2610 (2013). (DOI: 10.1021/nl4007112) abstract

Resonant Tunneling in Graphene Pseudomagnetic Quantum Dots, Zenan Qi and D. A. Bahamon and Vitor M. Pereira and Harold S. Park and D. K. Campbell and A. H. Castro Neto, NANO LETTERS, 13, 2692-2697 (2013). (DOI: 10.1021/nl400872q) abstract

Molecular dynamics simulation on microstructure evolution during solidification of copper nanoparticles, Yu-Quan Yuan and Xiang-Guo Zeng and Hua-Yan Chen and An-Lin Yao and Yan-Fei Hu, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 62, 1645-1651 (2013). (DOI: 10.3938/jkps.62.1645) abstract

Structure and shear deformation of metallic crystalline-amorphous interfaces, C. Brandl and T. C. Germann and A. Misra, ACTA MATERIALIA, 61, 3600-3611 (2013). (DOI: 10.1016/j.actamat.2013.02.047) abstract

Melting of Mesoscale Lennard-Jones Crystals with Free Surfaces, Vo Van Hoang and Tran Phuoc Duy, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 82, 064601 (2013). (DOI: 10.7566/JPSJ.82.064601) abstract

Substrate-based galvanic replacement reactions carried out on heteroepitaxially formed silver templates, Kyle D. Gilroy and Pouyan Farzinpour and Aarthi Sundar and Teng Tan and Robert A. Hughes and Svetlana Neretina, NANO RESEARCH, 6, 418-428 (2013). (DOI: 10.1007/s12274-013-0319-5) abstract

Interfacial trapping mechanism of He in Cu-Nb multilayer materials, M. G. McPhie and L. Capolungo and A. Y. Dunn and M. Cherkaui, JOURNAL OF NUCLEAR MATERIALS, 437, 222-228 (2013). (DOI: 10.1016/j.jnucmat.2013.02.015) abstract

MOF-FF - A flexible first-principles derived force field for metal- organic frameworks, Sareeya Bureekaew and Saeed Amirjalayer and Maxim Tafipolsky and Christian Spickermann and Tapta Kanchan Roy and Rochus Schmid, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 250, 1128-1141 (2013). (DOI: 10.1002/pssb.201248460) abstract

Surface Hydrophilicity of Spherical Micelle from Self-Assembly of Random Copolymer: A Dissipative Particle Dynamics Simulation, Chen Mei- Ling and Wang Li-Xiang and Chen Shan-Shan and Liu Xiao-Ya, ACTA PHYSICO- CHIMICA SINICA, 29, 1201-1208 (2013). (DOI: 10.3866/PKU.WHXB201303202) abstract

Anomalously slow crystal growth of the glass-forming alloy CuZr, Chunguang Tang and Peter Harrowell, NATURE MATERIALS, 12, 507-511 (2013). (DOI: 10.1038/NMAT3631) abstract

Molecular dynamic study on contact angle of water droplet on a single- wall carbon nanotube (SWCNT) plate, Yijin Mao and Chung-Lung Chen and Yuwen Zhang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 111, 747-754 (2013). (DOI: 10.1007/s00339-013-7699-y) abstract

A theoretical analysis of cohesive energy between carbon nanotubes, graphene and substrates, Junhua Zhao and Jin-Wu Jiang and Yue Jia and Wanlin Guo and Timon Rabczuk, CARBON, 57, 108-119 (2013). (DOI: 10.1016/j.carbon.2013.01.041) abstract

Quantitative Comparison of Two-Dimensional and Three-Dimensional Discrete-Element Simulations of Nominally Two-Dimensional Shear Flow, J. A. Fleischmann and M. E. Plesha and W. J. Drugan, INTERNATIONAL JOURNAL OF GEOMECHANICS, 13, 205-212 (2013). (DOI: 10.1061/(ASCE)GM.1943-5622.0000202) abstract

Smoothed particle hydrodynamics non-Newtonian model for ice-sheet and ice-shelf dynamics, W. Pan and A. M. Tartakovsky and J. J. Monaghan, JOURNAL OF COMPUTATIONAL PHYSICS, 242, 828-842 (2013). (DOI: 10.1016/j.jcp.2012.10.027) abstract

A molecular dynamics study of the thermodynamic properties of barium zirconate, Wen Fong Goh and Sohail Aziz Khan and Tiem Leong Yoon, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 045001 (2013). (DOI: 10.1088/0965-0393/21/4/045001) abstract

Atomistic potentials for palladium-silver hydrides, L. M. Hale and B. M. Wong and J. A. Zimmerman and X. W. Zhou, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 045005 (2013). (DOI: 10.1088/0965-0393/21/4/045005) abstract

Deformation modes in magnesium (0001) and (0 1 (1)over-bar 1) single crystals: simulations versus experiments, A. Luque and M. Ghazisaeidi and W. A. Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 045010 (2013). (DOI: 10.1088/0965-0393/21/4/045010) abstract

Comparison of molecular dynamics simulation methods for the study of grain boundary migration, M. I. Mendelev and C. Deng and C. A. Schuh and D. J. Srolovitz, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 045017 (2013). (DOI: 10.1088/0965-0393/21/4/045017) abstract

Atomistic simulations of nanoindentation on the basal plane of crystalline molybdenum disulfide (MoS2), J. A. Stewart and D. E. Spearot, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 045003 (2013). (DOI: 10.1088/0965-0393/21/4/045003) abstract

Molecular dynamics simulation of the thermal conductivity of shorts strips of graphene and silicene: a comparative study, Teng Yong Ng and Jingjie Yeo and Zishun Liu, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 9, 105-114 (2013). (DOI: 10.1007/s10999-013-9215-0) abstract

A multiscale framework for high-velocity impact process with combined material point method and molecular dynamics, Yan Liu and Han-Kui Wang and Xiong Zhang, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 9, 127-139 (2013). (DOI: 10.1007/s10999-013-9213-2) abstract

Grain misorientation and grain-boundary rotation dependent mechanical properties in polycrystalline graphene, Jiangtao Wu and Yujie Wei, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 1421-1432 (2013). (DOI: 10.1016/j.jmps.2013.01.008) abstract

Exploring grain boundary energy landscapes with the activation- relaxation technique, Kathleen C. Alexander and Christopher A. Schuh, SCRIPTA MATERIALIA, 68, 937-940 (2013). (DOI: 10.1016/j.scriptamat.2013.02.038) abstract

Quantitative chemical evaluation of dilute GaNAs using ADF STEM: Avoiding surface strain induced artifacts, Tim Grieb and Knut Mueller and Rafael Fritz and Vincenzo Grillo and Marco Schowalter and Kerstin Volz and Andreas Rosenauer, ULTRAMICROSCOPY, 129, 1-9 (2013). (DOI: 10.1016/j.ultramic.2013.02.006) abstract

A molecular dynamics study of effective thermal conductivity in nanocomposites, Zhiting Tian and Han Hu and Ying Sun, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 61, 577-582 (2013). (DOI: 10.1016/j.ijheatmasstransfer.2013.02.023) abstract

Molecular dynamics simulations of rate-dependent grain growth during the surface indentation of nanocrystalline nickel, Garritt J. Tucker and Stephen M. Foiles, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 571, 207-214 (2013). (DOI: 10.1016/j.msea.2012.08.045) abstract

An Atomistic-Based Hierarchical Multiscale Examination of Age Hardening in an Al-Cu Alloy, Chandra Veer Singh and Derek H. Warner, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 44A, 2625-2644 (2013). (DOI: 10.1007/s11661-013-1614-1) abstract

Temperature effects on alkaline earth metal ions adsorption on gibbsite: Approaches from macroscopic sorption experiments and molecular dynamics simulations, Lynn E. Katz and Louise J. Criscenti and Chia- chen Chen and James P. Larentzos and Howard M. Liljestrand, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 399, 68-76 (2013). (DOI: 10.1016/j.jcis.2012.05.011) abstract

Making Sense of Enthalpy of Vaporization Trends for Ionic Liquids: New Experimental and Simulation Data Show a Simple Linear Relationship and Help Reconcile Previous Data, Sergey P. Verevkin and Dzmitry H. Zaitsau and Vladimir N. Emel'yanenko and Andrei V. Yermalayeu and Christoph Schick and Hongjun Liu and Edward J. Maginn and Safak Bulut and Ingo Krossing and Roland Kalb, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 6473-6486 (2013). (DOI: 10.1021/jp311429r) abstract

Effects of alloying and local order in AuNi contacts for Ohmic radio frequency micro electro mechanical systems switches via multi-scale simulation, Benjamin E. Gaddy and Angus I. Kingon and Douglas L. Irving, JOURNAL OF APPLIED PHYSICS, 113, 203510 (2013). (DOI: 10.1063/1.4804954) abstract

A Super Energy Mitigation Nanostructure at High Impact Speed Based on Buckyball System, Jun Xu and Yibing Li and Yong Xiang and Xi Chen, PLOS ONE, 8, e64697 (2013). (DOI: 10.1371/journal.pone.0064697) abstract

Separation, folding and shearing of graphene layers during wedge-based mechanical exfoliation, B. Jayasena and C. D. Reddy and S. Subbiah, NANOTECHNOLOGY, 24, 205301 (2013). (DOI: 10.1088/0957-4484/24/20/205301) abstract

A Combined Experimental-Computational Investigation of Methane Adsorption and Selectivity in a Series of Isoreticular Zeolitic Imidazolate Frameworks, Yao Houndonougbo and Christopher Signer and Ning He and William Morris and Hiroyasu Furukawa and Keith G. Ray and David L. Olmsted and Mark Asta and Brian B. Laird and Omar M. Yaghi, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 10326-10335 (2013). (DOI: 10.1021/jp3096192) abstract

Force Field for Tricalcium Silicate and Insight into Nanoscale Properties: Cleavage, Initial Hydration, and Adsorption of Organic Molecules, Ratan K. Mishra and Robert J. Flatt and Hendrik Heinz, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 10417-10432 (2013). (DOI: 10.1021/jp312815g) abstract

Stability and Metastability of Bromine Clathrate Polymorphs, Andrew H. Nguyen and Valeria Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 6330-6338 (2013). abstract

Connectivity of icosahedral network and a dramatically growing static length scale in Cu-Zr binary metallic glasses, Ryan Soklaski and Zohar Nussinov and Zachary Markow and K. F. Kelton and Li Yang, PHYSICAL REVIEW B, 87, 184203 (2013). (DOI: 10.1103/PhysRevB.87.184203) abstract

Adhesive contact between a graphene sheet and a nano-scale corrugated surface, Hao Chen and Yin Yao and Shaohua Chen, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, 205303 (2013). (DOI: 10.1088/0022-3727/46/20/205303) abstract

Uncertainty quantification in MD simulations of concentration driven ionic flow through a silica nanopore. I. Sensitivity to physical parameters of the pore, F. Rizzi and R. E. Jones and B. J. Debusschere and O. M. Knio, JOURNAL OF CHEMICAL PHYSICS, 138, 194104 (2013). (DOI: 10.1063/1.4804666) abstract

Liquid-crystal mediated nanoparticle interactions and gel formation, Jonathan K. Whitmer and Abhijeet A. Joshi and Tyler F. Roberts and Juan J. de Pablo, JOURNAL OF CHEMICAL PHYSICS, 138, 194903 (2013). (DOI: 10.1063/1.4802774) abstract

Hierarchical multiscale model for biomechanics analysis of microfilament networks, Tong Li and Y. T. Gu and Xi-Qiao Feng and Prasad K. D. V. Yarlagadda and Adekunle Oloyede, JOURNAL OF APPLIED PHYSICS, 113, 194701 (2013). (DOI: 10.1063/1.4805029) abstract

Thermal rectification at silicon/horizontally aligned carbon nanotube interfaces, Xiaoliang Zhang and Ming Hu and Dawei Tang, JOURNAL OF APPLIED PHYSICS, 113, 194307 (2013). (DOI: 10.1063/1.4804071) abstract

Femtosecond laser induced surface swelling in poly-methyl methacrylate, Farhana Baset and Konstantin Popov and Ana Villafranca and Jean-Michel Guay and Zeinab Al-Rekabi and Andrew E. Pelling and Lora Ramunno and Ravi Bhardwaj, OPTICS EXPRESS, 21, 12527-12538 (2013). (DOI: 10.1364/OE.21.012527) abstract

KINETICS OF GRAIN NUCLEATION IN SUPERCOOLED QUASI-TWO-DIMENSIONAL Cu, Yongsoo Choi, MODERN PHYSICS LETTERS B, 27, 1350082 (2013). (DOI: 10.1142/S0217984913500826) abstract

Modeling of self-localized vibrations and defect formation in solids, V. Hizhnyakov and M. Haas and A. Pishtshev and A. Shelkan and M. Klopov, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 303, 91-94 (2013). (DOI: 10.1016/j.nimb.2013.01.055) abstract

Assessment of surface potential models by molecular dynamics simulations of atom ejection from (100)-Si surfaces, G. Hobler, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 303, 165-169 (2013). (DOI: 10.1016/j.nimb.2012.11.022) abstract

Thermal conductivity dependence on chain length in amorphous polymers, Junhua Zhao and Jin-Wu Jiang and Ning Wei and Yancheng Zhang and Timon Rabczuk, JOURNAL OF APPLIED PHYSICS, 113, 184304 (2013). (DOI: 10.1063/1.4804237) abstract

Structure factor and rheology of chain molecules from molecular dynamics, Omar Castrejon-Gonzalez and Jorge Castillo-Tejas and Octavio Manero and Juan F. J. Alvarado, JOURNAL OF CHEMICAL PHYSICS, 138, 184901 (2013). (DOI: 10.1063/1.4803526) abstract

Dynamical simulation of dipolar Janus colloids: Dynamical properties, Matthew C. Hagy and Rigoberto Hernandez, JOURNAL OF CHEMICAL PHYSICS, 138, 184903 (2013). (DOI: 10.1063/1.4803864) abstract

Characterizing heterogeneous dynamics at hydrated electrode surfaces, Adam P. Willard and David T. Limmer and Paul A. Madden and David Chandler, JOURNAL OF CHEMICAL PHYSICS, 138, 184702 (2013). (DOI: 10.1063/1.4803503) abstract

Spontaneous Knotting and Unknotting of Flexible Linear Polymers: Equilibrium and Kinetic Aspects, L. Tubiana and A. Rosa and F. Fragiacomo and C. Micheletti, MACROMOLECULES, 46, 3669-3678 (2013). (DOI: 10.1021/ma4002963) abstract

Nonlinear Elasticity: From Single Chain to Networks and Gels, Jan- Michael Y. Carrillo and Fred C. MacKintosh and Andrey V. Dobrynin, MACROMOLECULES, 46, 3679-3692 (2013). (DOI: 10.1021/ma400478f) abstract

Interplay between hydrogen and vacancies in alpha-Fe, Erin Hayward and Chu-Chun Fu, PHYSICAL REVIEW B, 87, 174103 (2013). (DOI: 10.1103/PhysRevB.87.174103) abstract

Nonadiabatic molecular dynamics simulation for carrier transport in a pentathiophene butyric acid monolayer, Junfeng Ren and Nenad Vukmirovic and Lin-Wang Wang, PHYSICAL REVIEW B, 87, 205117 (2013). (DOI: 10.1103/PhysRevB.87.205117) abstract

Effect of temperature on kinetic nanofriction of a Brownian adparticle, M. Jafary-Zadeh and C. D. Reddy and Yong-Wei Zhang, CHEMICAL PHYSICS LETTERS, 570, 70-74 (2013). (DOI: 10.1016/j.cplett.2013.03.020) abstract

Anomalous thermal response of silicene to uniaxial stretching, Ming Hu and Xiaoliang Zhang and Dimos Poulikakos, PHYSICAL REVIEW B, 87, 195417 (2013). (DOI: 10.1103/PhysRevB.87.195417) abstract

The Structure of Silica Surfaces Exposed to Atomic Oxygen, Paul Norman and Thomas E. Schwartzentruber and Hannah Leverentz and Sijie Luo and Ruben Meana-Paneda and Yuliya Paukku and Donald G. Truhlar, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 9311-9321 (2013). (DOI: 10.1021/jp4019525) abstract

Microscopic Picture of Cooperative Processes in Restructuring Gel Networks, Jader Colombo and Asaph Widmer-Cooper and Emanuela Del Gado, PHYSICAL REVIEW LETTERS, 110, 198301 (2013). (DOI: 10.1103/PhysRevLett.110.198301) abstract

Screened empirical bond-order potentials for Si-C, Lars Pastewka and Andreas Klemenz and Peter Gumbsch and Michael Moseler, PHYSICAL REVIEW B, 87, 205410 (2013). (DOI: 10.1103/PhysRevB.87.205410) abstract

Thermomechanical properties of a single hexagonal boron nitride sheet, Sandeep Kumar Singh and M. Neek-Amal and S. Costamagna and F. M. Peeters, PHYSICAL REVIEW B, 87, 184106 (2013). (DOI: 10.1103/PhysRevB.87.184106) abstract

Increasing silk fibre strength through heterogeneity of bundled fibrils, Steven W. Cranford, JOURNAL OF THE ROYAL SOCIETY INTERFACE, 10, 20130148 (2013). (DOI: 10.1098/rsif.2013.0148) abstract

The evolution of machining-induced surface of single-crystal FCC copper via nanoindentation, Lin Zhang and Hu Huang and Hongwei Zhao and Zhichao Ma and Yihan Yang and Xiaoli Hu, NANOSCALE RESEARCH LETTERS, 8, 211 (2013). (DOI: 10.1186/1556-276X-8-211) abstract

Influence of Hydrogen Bonding Effects on Methanol and Water Diffusivities in Acid-Base Polymer Blend Membranes of Sulfonated Poly(ether ether ketone) and Base Tethered Polysulfone, Chetan V. Mahajan and Venkat Ganesan, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 5315-5329 (2013). (DOI: 10.1021/jp3121512) abstract

Static, free vibration and stability analysis of three-dimensional nano-beams by atomistic refined models accounting for surface free energy effect, Gaetano Giunta and Yao Koutsawa and Salim Belouettar and Heng Hu, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 50, 1460-1472 (2013). (DOI: 10.1016/j.ijsolstr.2013.01.025) abstract

PFPE-Z lubricant thin films in molecular dynamics simulations - shear thinning and friction law, C. Pirghie and A. C. Pirghie and S. Eder and F. Franek, OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS, 7, 434-438 (2013). abstract

Improving Molecular Dynamics Simulation Performance on Low-Cost Systems, Teong Han Chew and Kwee Hong Joyce-Tan and Zeti Azura Mohamed Hussein and Pek Iee Elizabeth-Chia and Mohd Shahir Shamsir, COMPUTING IN SCIENCE & ENGINEERING, 15, 64-70 (2013). abstract

Carbon nanotubes as heat dissipaters in microelectronics, Alejandro Perez Paz and Juan Maria Garcia-Lastra and Troels Markussen and Kristian Sommer Thygesen and Angel Rubio, EUROPEAN PHYSICAL JOURNAL B, 86, 234 (2013). (DOI: 10.1140/epjb/e2013-40113-5) abstract

Molecular Dynamics Study of Grain Size and Strain Rate Dependent Tensile Properties of Nanocrystalline Copper, Meizhen Xiang and Junzhi Cui and Xia Tian and Jun Chen, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 10, 1215-1221 (2013). (DOI: 10.1166/jctn.2013.2831) abstract

Molecular dynamics simulation of surface energy of low miller index surfaces in UO2, Xiao Hong-Xing and Long Chong-Sheng, ACTA PHYSICA SINICA, 62, 103104 (2013). (DOI: 10.7498/aps.62.103104) abstract

Molecular modelling of oxygen and water permeation in polyethylene, Anders Borjesson and Edvin Erdtman and Peter Ahlstrom and Mikael Berlin and Thorbjorn Andersson and Kim Bolton, POLYMER, 54, 2988-2998 (2013). (DOI: 10.1016/j.polymer.2013.03.065) abstract

Extension of a Current Continuum-Level Material Model for Soil into the Low-Density Discrete-Particle Regime, M. Grujicic and R. Yavari and J. S. Snipes and S. Ramaswami, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 22, 1268-1283 (2013). (DOI: 10.1007/s11665-012-0429-3) abstract

Mechanical response of nanoporous gold, Diana Farkas and Alfredo Caro and Eduardo Bringa and Douglas Crowson, ACTA MATERIALIA, 61, 3249-3256 (2013). (DOI: 10.1016/j.actamat.2013.02.013) abstract

Impact tests of the tungsten coated stainless steels prepared by using magnetron sputtering with ion beam mixing or electron beam alloying treatment, Yu Zou and Chang-Yong Zhan and Bin Yang and Jian-Chun Wu, JOURNAL OF NUCLEAR MATERIALS, 436, 56-60 (2013). (DOI: 10.1016/j.jnucmat.2013.01.303) abstract

Programming for scientific computing on peta-scale heterogeneous parallel systems, Yang Can-qun and Wu Qiang and Tang Tao and Wang Feng and Xue Jing-ling, JOURNAL OF CENTRAL SOUTH UNIVERSITY, 20, 1189-1203 (2013). (DOI: 10.1007/s11771-013-1602-z) abstract

THERMAL CONDUCTIVITY OF CARBON NANOTUBE/NATURAL RUBBER COMPOSITE FROM MOLECULAR DYNAMICS SIMULATIONS, Yan He and Yuanzheng Tang, JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 12, 1350011 (2013). (DOI: 10.1142/S0219633613500119) abstract

Investigation on high temperature fracture properties of amorphous silicon dioxide by large-scale atomistic simulations, Ningbo Liao and Wei Xue and Hongming Zhou and Miao Zhang, JOURNAL OF MATERIALS SCIENCE- MATERIALS IN ELECTRONICS, 24, 1575-1579 (2013). (DOI: 10.1007/s10854-012-0978-0) abstract

Local mobility and microstructure in periodically sheared soft particle glasses and their connection to macroscopic rheology, Lavanya Mohan and Charlotte Pellet and Michel Cloitre and Roger Bonnecaze, JOURNAL OF RHEOLOGY, 57, 1023-1046 (2013). (DOI: 10.1122/1.4802631) abstract

Nonequilibrium Molecular Dynamics Simulation of Nanobubble Growth and Annihilation in Liquid Water, Yijin Mao and Yuwen Zhang, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 17, 79-91 (2013). (DOI: 10.1080/15567265.2012.760692) abstract

An atomistic simulation study of the mechanisms and kinetics of surface bond strengthening in thermally-treated cone-stacked carbon nanofibers, Jingjun Gu and Frederic Sansoz, CARBON, 56, 351-357 (2013). (DOI: 10.1016/j.carbon.2013.01.027) abstract

Coupled effect of sample size and grain size in polycrystalline Al nanowires, Yaxin Zhu and Zhenhuan Li and Minsheng Huang, SCRIPTA MATERIALIA, 68, 663-666 (2013). (DOI: 10.1016/j.scriptamat.2013.01.029) abstract

Mechanical properties of a silicon nanofilm covered with defective graphene, Yuhang Jing and Licheng Guo and Yi Sun and Jun Shen and N. R. Aluru, SURFACE SCIENCE, 611, 80-85 (2013). (DOI: 10.1016/j.susc.2013.01.019) abstract

Insights into the thermo-mechanics of orthogonal nanometric machining, P. A. Romero and G. Anciaux and A. Molinari and J. -F. Molinari, COMPUTATIONAL MATERIALS SCIENCE, 72, 116-126 (2013). (DOI: 10.1016/j.commatsci.2013.01.036) abstract

Cavitation in Amorphous Solids, Pengfei Guan and Shuo Lu and Michael J. B. Spector and Pavan K. Valavala and Michael L. Falk, PHYSICAL REVIEW LETTERS, 110, 185502 (2013). (DOI: 10.1103/PhysRevLett.110.185502) abstract

Advanced techniques for constrained internal coordinate molecular dynamics, Jeffrey R. Wagner and Gouthaman S. Balaraman and Michiel J. M. Niesen and Adrien B. Larsen and Abhinandan Jain and Nagarajan Vaidehi, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 904-914 (2013). (DOI: 10.1002/jcc.23200) abstract

A computational analysis of graphene adhesion on amorphous silica, Eunsu Paek and Gyeong S. Hwang, JOURNAL OF APPLIED PHYSICS, 113, 164901 (2013). (DOI: 10.1063/1.4801880) abstract

Strain gauge fields for rippled graphene membranes under central mechanical load: An approach beyond first-order continuum elasticity, James V. Sloan and Alejandro A. Pacheco Sanjuan and Zhengfei Wang and Cedric Horvath and Salvador Barraza-Lopez, PHYSICAL REVIEW B, 87, 155436 (2013). (DOI: 10.1103/PhysRevB.87.155436) abstract

Effect of polymer solvent on the mechanical properties of entangled polymer gels: Coarse-grained molecular simulation, Yelena R. Sliozberg and Randy A. Mrozek and Jay D. Schieber and Martin Kroeger and Joseph L. Lenhart and Jan W. Andzelm, POLYMER, 54, 2555-2564 (2013). (DOI: 10.1016/j.polymer.2013.03.017) abstract

The effect of non-covalent functionalization on the thermal conductance of graphene/organic interfaces, Shangchao Lin and Markus J. Buehler, NANOTECHNOLOGY, 24, 165702 (2013). (DOI: 10.1088/0957-4484/24/16/165702) abstract

Molecular Dynamics Simulations of Proton Transport in 3M and Nafion Perfluorosulfonic Acid Membranes, Ying-Lung Steve Tse and Andrew M. Herring and Kwiseon Kim and Gregory A. Voth, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 8079-8091 (2013). (DOI: 10.1021/jp400693g) abstract

Exploring the ability of a multiscale coarse-grained potential to describe the stress-strain response of glassy polystyrene, Thomas W. Rosch and John K. Brennan and Sergei Izvekov and Jan W. Andzelm, PHYSICAL REVIEW E, 87, 042606 (2013). (DOI: 10.1103/PhysRevE.87.042606) abstract

Glass-forming ability of Al-Co alloy under rapid annealing, Chengyan Liu and Fei Wang and Fengfei Rao and Yasen Hou and Songyou Wang and Qiang Sun and Yu Jia, JOURNAL OF APPLIED PHYSICS, 113, 154306 (2013). (DOI: 10.1063/1.4801878) abstract

Atomistic Investigation of Load Transfer Between DWNT Bundles "Crosslinked" by PMMA Oligomers, Mohammad Naraghi and Graham H. Bratzel and Tobin Filleter and Zhi An and Xiaoding Wei and SonBinh T. Nguyen and Markus J. Buehler and Horacio D. Espinosa, ADVANCED FUNCTIONAL MATERIALS, 23, 1883-1892 (2013). (DOI: 10.1002/adfm.201201358) abstract

Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures, Nir Goldman and Sriram Goverapet Srinivasan and Sebastien Hamel and Laurence E. Fried and Michael Gaus and Marcus Elstner, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 7885-7894 (2013). (DOI: 10.1021/jp312759j) abstract

Surface Effects on Structural Phase Transformations in Nanosized Shape Memory Alloys, Zhen Zhang and Xiangdong Ding and Junkai Deng and Jian Cui and Jun Sun and Tetsuro Suzuki and Kazuhiro Otsuka and Xiaobing Ren, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 7895-7901 (2013). (DOI: 10.1021/jp401670r) abstract

Measuring spatial distribution of the local elastic modulus in glasses, Hideyuki Mizuno and Stefano Mossa and Jean-Louis Barrat, PHYSICAL REVIEW E, 87 (2013). (DOI: 10.1103/PhysRevE.87.042306) abstract

Segregation to the grain boundaries in YSZ bicrystals: A Molecular Dynamics study, Robert L. Gonzalez-Romero and Juan J. Melendez and D. Gomez-Garcia and F. L. Cumbrera and A. Dominguez-Rodriguez, SOLID STATE IONICS, 237, 8-15 (2013). (DOI: 10.1016/j.ssi.2013.02.002) abstract

Ab initio and atomistic study of generalized stacking fault energies in Mg and Mg-Y alloys, Z. Pei and L-F Zhu and M. Friak and S. Sandloebes and J. von Pezold and H. W. Sheng and C. P. Race and S. Zaefferer and B. Svendsen and D. Raabe and J. Neugebauer, NEW JOURNAL OF PHYSICS, 15, 043020 (2013). (DOI: 10.1088/1367-2630/15/4/043020) abstract

Spalling and melting in nanocrystalline Pb under shock loading: Molecular dynamics studies, Meizhen Xiang and Haibo Hu and Jun Chen, JOURNAL OF APPLIED PHYSICS, 113, 144312 (2013). (DOI: 10.1063/1.4799388) abstract

Coarse-grain molecular dynamics simulations of nanoparticle-polymer melt: Dispersion vs. agglomeration, Tarak K. Patra and Jayant K. Singh, JOURNAL OF CHEMICAL PHYSICS, 138, 144901 (2013). (DOI: 10.1063/1.4799265) abstract

Electrical-Driven Transport of Endohedral Fullerene Encapsulating a Single Water Molecule, Baoxing Xu and Xi Chen, PHYSICAL REVIEW LETTERS, 110, 156103 (2013). (DOI: 10.1103/PhysRevLett.110.156103) abstract

Thermal Transfer in Graphene-Interfaced Materials: Contact Resistance and Interface Engineering, Hanxiong Wang and Jixuan Gong and Yongmao Pei and Zhiping Xu, ACS APPLIED MATERIALS & INTERFACES, 5, 2599-2603 (2013). (DOI: 10.1021/am3032772) abstract

Theory of Carbomorph Cycles, Oleg E. Shklyaev and Eric Mockensturm and Vincent H. Crespi, PHYSICAL REVIEW LETTERS, 110, 156803 (2013). (DOI: 10.1103/PhysRevLett.110.156803) abstract

Acceleration of coarse grain molecular dynamics on GPU architectures, Ardita Shkurti and Mario Orsi and Enrico Macii and Elisa Ficarra and Andrea Acquaviva, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 803-818 (2013). (DOI: 10.1002/jcc.23183) abstract

Molecular Modeling of Physical Aging in Epoxy Polymers, Ananyo Bandyopadhyay and Gregory M. Odegard, JOURNAL OF APPLIED POLYMER SCIENCE, 128, 660-666 (2013). (DOI: 10.1002/app.38245) abstract

Observed Mechanism for the Breakup of Small Bundles of Cellulose I alpha and I beta in Ionic Liquids from Molecular Dynamics Simulations, Brooks D. Rabideau and Animesh Agarwal and Ahmed E. Ismail, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 3469-3479 (2013). (DOI: 10.1021/jp310225t) abstract

Hopping of Water in a Glassy Polymer Studied via Transition Path Sampling and Likelihood Maximization, Li Xi and Manas Shah and Bernhardt L. Trout, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 3634-3647 (2013). (DOI: 10.1021/jp3099973) abstract

Large Scale Computational Chemistry Modeling of the Oxidation of Highly Oriented Pyrolytic Graphite, Savio Poovathingal and Thomas E. Schwartzentruber and Sriram Goverapet Srinivasan and Adri C. T. van Duin, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 2692-2703 (2013). (DOI: 10.1021/jp3125999) abstract

Effect of Rotational Degrees of Freedom on Molecular Mobility, M. Jafary-Zadeh and C. D. Reddy and Yong-Wei Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 6800-6806 (2013). (DOI: 10.1021/jp312438u) abstract

Mechanical properties of hybrid graphene and hexagonal boron nitride sheets as revealed by molecular dynamic simulations, Shijun Zhao and Jianming Xue, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, 135303 (2013). (DOI: 10.1088/0022-3727/46/13/135303) abstract

Glass Transition by Gelation in a Phase Separating Binary Alloy, R. E. Baumer and M. J. Demkowicz, PHYSICAL REVIEW LETTERS, 110, 145502 (2013). (DOI: 10.1103/PhysRevLett.110.145502) abstract

Effect of Interfaces in the Work Hardening of Nanoscale Multilayer Metallic Composites During Nanoindentation: A Molecular Dynamics Investigation, S. Shao and H. M. Zbib and I. Mastorakos and D. F. Bahr, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 135, 021001 (2013). (DOI: 10.1115/1.4023672) abstract

Defect-Induced Mechanical Mode Splitting in Carbon Nanotube Resonators, Ajit K. Vallabhaneni and Jeffrey F. Rhoads and Jayathi Y. Murthy and Xiulin Ruan, JOURNAL OF VIBRATION AND ACOUSTICS-TRANSACTIONS OF THE ASME, 135, 024504 (2013). (DOI: 10.1115/1.4023057) abstract

A molecular dynamics simulation of boundary lubrication: The effect of n-alkanes chain length and normal load, Xuan Zheng and Hongtao Zhu and Buyung Kosasih and A. Kiet Tieu, WEAR, 301, 62-69 (2013). (DOI: 10.1016/j.wear.2013.01.052) abstract

Molecular mechanics of mineralized collagen fibrils in bone, Arun K. Nair and Alfonso Gautieri and Shu-Wei Chang and Markus J. Buehler, NATURE COMMUNICATIONS, 4, 1724 (2013). (DOI: 10.1038/ncomms2720) abstract

Near-ideal theoretical strength in gold nanowires containing angstrom scale twins, Jiangwei Wang and Frederic Sansoz and Jianyu Huang and Yi Liu and Shouheng Sun and Ze Zhang and Scott X. Mao, NATURE COMMUNICATIONS, 4, 1742 (2013). (DOI: 10.1038/ncomms2768) abstract

Molecular dynamics simulation of deformation and fracture of graphene under uniaxial tension, S. P. Kiselev and E. V. Zhirov, PHYSICAL MESOMECHANICS, 16, 125-132 (2013). (DOI: 10.1134/S1029959913020033) abstract

Atomistic simulations of surface cross-slip nucleation in face-centered cubic nickel and copper, S. I. Rao and D. M. Dimiduk and T. A. Parthasarathy and M. D. Uchic and C. Woodward, ACTA MATERIALIA, 61, 2500-2508 (2013). (DOI: 10.1016/j.actamat.2013.01.026) abstract

Modeling fatigue crack growth resistance of nanocrystalline alloys, Piyas B. Chowdhury and Huseyin Sehitoglu and Richard G. Rateick and Hans J. Maier, ACTA MATERIALIA, 61, 2531-2547 (2013). (DOI: 10.1016/j.actamat.2013.01.030) abstract

Measurement of the indium concentration in high indium content InGaN layers by scanning transmission electron microscopy and atom probe tomography, T. Mehrtens and M. Schowalter and D. Tytko and P. Choi and D. Raabe and L. Hoffmann and H. Joenen and U. Rossow and A. Hangleiter and A. Rosenauer, APPLIED PHYSICS LETTERS, 102, 132112 (2013). (DOI: 10.1063/1.4799382) abstract

Fracture mechanics of hydroxyapatite single crystals under geometric confinement, Flavia Libonati and Arun K. Nair and Laura Vergani and Markus J. Buehler, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 20, 184-191 (2013). (DOI: 10.1016/j.jmbbm.2012.12.005) abstract

Melting transition of confined Lennard-Jones solids in slit pores, Chandan K. Das and Jayant K. Singh, THEORETICAL CHEMISTRY ACCOUNTS, 132, 1351 (2013). (DOI: 10.1007/s00214-013-1351-y) abstract

Bio-Inspired Carbon Nanotube-Polymer Composite Yarns with Hydrogen Bond-Mediated Lateral Interactions, Allison M. Beese and Sourangsu Sarkar and Arun Nair and Mohammad Naraghi and Zhi An and Alexander Moravsky and Raouf O. Loutfy and Markus J. Buehler and SonBinh T. Nguyen and Horacio D. Espinosa, ACS NANO, 7, 3434-3446 (2013). (DOI: 10.1021/nn400346r) abstract

Molecular Dynamics Simulations of Shock Waves in Mixtures of Noble Gases, Paolo Valentini and Patrick A. Tump and Chonglin Zhang and Thomas E. Schwartzentruber, JOURNAL OF THERMOPHYSICS AND HEAT TRANSFER, 27, 226-234 (2013). (DOI: 10.2514/1.T3903) abstract

Molecular dynamics simulation of impact response of buckyballs, Jun Xu and Yueting Sun and Binglei Wang and Yibing Li and Yong Xiang and Xi Chen, MECHANICS RESEARCH COMMUNICATIONS, 49, 8-12 (2013). (DOI: 10.1016/j.mechrescom.2013.01.003) abstract

Effects of surface heterogeneity of carbon nanotubes in adsorption of colloid nanoparticles studied by means of computer simulations, Tomasz Panczyk and Wladyslaw Rudzinski, ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 19, 611-618 (2013). (DOI: 10.1007/s10450-013-9484-9) abstract

Nanoindentation study of size effects in nickel-graphene nanocomposites, Shu-Wei Chang and Arun K. Nair and Markus J. Buehler, PHILOSOPHICAL MAGAZINE LETTERS, 93, 196-203 (2013). (DOI: 10.1080/09500839.2012.759293) abstract

A rate theory study of helium bubble formation and retention in Cu-Nb nanocomposites, A. Y. Dunn and M. G. McPhie and L. Capolungo and E. Martinez and M. Cherkaoui, JOURNAL OF NUCLEAR MATERIALS, 435, 141-152 (2013). (DOI: 10.1016/j.jnucmat.2012.12.041) abstract

Multifunctionality and control of the crumpling and unfolding of large- area graphene, Jianfeng Zang and Seunghwa Ryu and Nicola Pugno and Qiming Wang and Qing Tu and Markus J. Buehler and Xuanhe Zhao, NATURE MATERIALS, 12, 321-325 (2013). (DOI: 10.1038/NMAT3542) abstract

Modeling the interface between crystalline silicon and silicon oxide polymorphs, Goran Kovacevic and Branko Pivac, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 210, 717-722 (2013). (DOI: 10.1002/pssa.201200447) abstract

Mechanical properties of graphene: Effects of layer number, temperature and isotope, Y. Y. Zhang and Y. T. Gu, COMPUTATIONAL MATERIALS SCIENCE, 71, 197-200 (2013). (DOI: 10.1016/j.commatsci.2013.01.032) abstract

Thermal transport in 3D pillared SWCNT-graphene nanostructures, Jungkyu Park and Vikas Prakash, JOURNAL OF MATERIALS RESEARCH, 28, 940-951 (2013). (DOI: 10.1557/jmr.2012.395) abstract

Correlation Between Probe Shape and Atomic Friction Peaks at Graphite Step Edges, Yalin Dong and Xin Z. Liu and Philip Egberts and Zhijiang Ye and Robert W. Carpick and Ashlie Martini, TRIBOLOGY LETTERS, 50, 49-57 (2013). (DOI: 10.1007/s11249-012-0072-z) abstract

The Effect of Atomic-Scale Roughness on the Adhesion of Nanoscale Asperities: A Combined Simulation and Experimental Investigation, Tevis D. B. Jacobs and Kathleen E. Ryan and Pamela L. Keating and David S. Grierson and Joel A. Lefever and Kevin T. Turner and Judith A. Harrison and Robert W. Carpick, TRIBOLOGY LETTERS, 50, 81-93 (2013). (DOI: 10.1007/s11249-012-0097-3) abstract

Nanostructure and surface effects on yield in Cu nanowires, Z. X. Wu and Y. W. Zhang and M. H. Jhon and J. R. Greer and D. J. Srolovitz, ACTA MATERIALIA, 61, 1831-1842 (2013). (DOI: 10.1016/j.actamat.2012.11.053) abstract

Molecular statics and molecular dynamics simulations of the critical stress for motion of a/3 < 1 1 (2)over-bar 0 > screw dislocations in alpha-Ti at low temperatures using a modified embedded atom method potential, S. I. Rao and A. Venkateswaran and M. D. Letherwood, ACTA MATERIALIA, 61, 1904-1912 (2013). (DOI: 10.1016/j.actamat.2012.12.011) abstract

Quantifying the energetics and length scales of carbon segregation to alpha-Fe symmetric tilt grain boundaries using atomistic simulations, N. R. Rhodes and M. A. Tschopp and K. N. Solanki, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 035009 (2013). (DOI: 10.1088/0965-0393/21/3/035009) abstract

A ternary EAM interatomic potential for U-Mo alloys with xenon, D. E. Smirnova and A. Yu Kuksin and S. V. Starikov and V. V. Stegailov and Z. Insepov and J. Rest and A. M. Yacout, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 035011 (2013). (DOI: 10.1088/0965-0393/21/3/035011) abstract

Analysis of force fields and BET theory for polymers of intrinsic microporosity, Kyle E. Hart and Lauren J. Abbott and Coray M. Colina, MOLECULAR SIMULATION, 39, 397-404 (2013). (DOI: 10.1080/08927022.2012.733945) abstract

Influence of Thrower-Stone-Wales defects on the interfacial properties of carbon nanotube/polypropylene composites by a molecular dynamics approach, Seunghwa Yang and Suyoung Yu and Maenghyo Cho, CARBON, 55, 133-143 (2013). (DOI: 10.1016/j.carbon.2012.12.019) abstract

One-dimensional N-2 gas inside single-walled carbon nanotubes, Christian Kramberger and Theerapol Thurakitseree and Heeyuen Koh and Yudai Izumi and Toyohiko Kinoshita and Takayuki Muro and Erik Einarsson and Shigeo Maruyama, CARBON, 55, 196-201 (2013). (DOI: 10.1016/j.carbon.2012.12.026) abstract

Molecular simulation of interfacial mechanics for solvent exfoliation of graphene from graphite, Cuili Fu and Xiaoning Yang, CARBON, 55, 350-360 (2013). (DOI: 10.1016/j.carbon.2012.12.083) abstract

Exploiting seeding of random number generators for efficient domain decomposition parallelization of dissipative particle dynamics, Y. Afshar and F. Schmid and A. Pishevar and S. Worley, COMPUTER PHYSICS COMMUNICATIONS, 184, 1119-1128 (2013). (DOI: 10.1016/j.cpc.2012.12.003) abstract

ESPResSo++: A modern multiscale simulation package for soft matter systems, Jonathan D. Halverson and Thomas Brandes and Olaf Lenz and Axel Arnold and Stas Bevc and Vitaliy Starchenko and Kurt Kremer and Torsten Stuehn and Dirk Reith, COMPUTER PHYSICS COMMUNICATIONS, 184, 1129-1149 (2013). (DOI: 10.1016/j.cpc.2012.12.004) abstract

Temperature and Chirality Dependent Mechanical Properties of Single- Walled Carbon Nanotube, Z. H. Liu and Z. L. Dong, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 10, 914-918 (2013). (DOI: 10.1166/jctn.2013.2789) abstract

Reduction of the allotropic transition temperature in nanocrystalline zirconium: Predicted by modified equation of state (MEOS) method and molecular dynamics simulation, Amin Salati and Esmail Mokhtari and Masoud Panjepour and Gholamreza Aryanpour, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 74, 584-589 (2013). (DOI: 10.1016/j.jpcs.2012.12.009) abstract

Size- and temperature-dependent piezoelectric properties of gallium nitride nanowires, Jin Zhang and Chengyuan Wang and Rajib Chowdhury and Sondipon Adhikari, SCRIPTA MATERIALIA, 68, 627-630 (2013). (DOI: 10.1016/j.scriptamat.2012.12.022) abstract

Analysis of PFPE lubricating film in NEMS application via molecular dynamics simulation, L. Dai and N. Satyanarayana and Sujeet K. Sinha and V. B. C. Tan, TRIBOLOGY INTERNATIONAL, 60, 53-57 (2013). (DOI: 10.1016/j.triboint.2012.10.021) abstract

A molecular dynamics study on the orientation, size, and dislocation confinement effects on the plastic deformation of Al nanopillars, S. Xu and Y. F. Guo and A. H. W. Ngan, INTERNATIONAL JOURNAL OF PLASTICITY, 43, 116-127 (2013). (DOI: 10.1016/j.ijplas.2012.11.002) abstract

Molecular dynamics simulations for thermal transport behavior of InAs nanotubes: A role of symmetry, Suin Yi and In Kim and Tod A. Pascal and Yousung Jung, COMPUTATIONAL MATERIALS SCIENCE, 70, 8-12 (2013). (DOI: 10.1016/j.commatsci.2012.12.024) abstract

Atomistic modeling of the interaction between matrix dislocation and interfacial misfit dislocation networks in Ni-based single crystal superalloy, Yaxin Zhu and Zhenhuan Li and Minsheng Huang, COMPUTATIONAL MATERIALS SCIENCE, 70, 178-186 (2013). (DOI: 10.1016/j.commatsci.2012.10.037) abstract

Mesoscopic simulation of fluid flow in periodically grooved microchannels, D. Kasiteropoulou and T. E. Karakasidis and A. Liakopoulos, COMPUTERS & FLUIDS, 74, 91-101 (2013). (DOI: 10.1016/j.compfluid.2013.01.010) abstract

Thermal properties of fluorinated graphene, Sandeep Kumar Singh and S. Goverapet Srinivasan and M. Neek-Amal and S. Costamagna and Adri C. T. van Duin and F. M. Peeters, PHYSICAL REVIEW B, 87, 104114 (2013). (DOI: 10.1103/PhysRevB.87.104114) abstract

Analysis of boundary slip in a flow with an oscillating wall, Joseph John Thalakkottor and Kamran Mohseni, PHYSICAL REVIEW E, 87, 033018 (2013). (DOI: 10.1103/PhysRevE.87.033018) abstract

Viscosity of Nanoconfined Water between Hydroxyl Basal Surfaces of Kaolinite: Classical Simulation Results, Neil R. Haria and Gary S. Grest and Christian D. Lorenz, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 6096-6104 (2013). (DOI: 10.1021/jp312181u) abstract

Dynamic heterogeneities above and below the mode-coupling temperature: Evidence of a dynamic crossover, Elijah Flenner and Grzegorz Szamel, JOURNAL OF CHEMICAL PHYSICS, 138, 12A523 (2013). (DOI: 10.1063/1.4773321) abstract

A small subset of normal modes mimics the properties of dynamical heterogeneity in a model supercooled liquid, Glen M. Hocky and David R. Reichman, JOURNAL OF CHEMICAL PHYSICS, 138, 12A537 (2013). (DOI: 10.1063/1.4790799) abstract

Non-monotonic size dependence of diffusion and levitation effect: A mode-coupling theory analysis, Manoj Kumar Nandi and Atreyee Banerjee and Sarika Maitra Bhattacharyya, JOURNAL OF CHEMICAL PHYSICS, 138, 124505 (2013). (DOI: 10.1063/1.4796232) abstract

Evolution of collective motion in a model glass-forming liquid during physical aging, Amit Shavit and Jack F. Douglas and Robert A. Riggleman, JOURNAL OF CHEMICAL PHYSICS, 138, 12A528 (2013). (DOI: 10.1063/1.4775781) abstract

Shear modulus of simulated glass-forming model systems: Effects of boundary condition, temperature, and sampling time, J. P. Wittmer and H. Xu and P. Polinska and F. Weysser and J. Baschnagel, JOURNAL OF CHEMICAL PHYSICS, 138, 12A533 (2013). (DOI: 10.1063/1.4790137) abstract

String-like cooperative motion in homogeneous melting, Hao Zhang and Mohammad Khalkhali and Qingxia Liu and Jack F. Douglas, JOURNAL OF CHEMICAL PHYSICS, 138, 12A538 (2013). (DOI: 10.1063/1.4769267) abstract

Distinguishing Single DNA Nucleotides Based on Their Times of Flight Through Nanoslits: A Molecular Dynamics Simulation Study, Brian R. Novak and Dorel Moldovan and Dimitris E. Nikitopoulos and Steven A. Soper, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 3271-3279 (2013). (DOI: 10.1021/jp309486c) abstract

Scaling relation for thermal ripples in single and multilayer graphene, Arunima K. Singh and Richard G. Hennig, PHYSICAL REVIEW B, 87, 094112 (2013). (DOI: 10.1103/PhysRevB.87.094112) abstract

Mechanistic studies of high temperature friction reduction in silver tantalate, H. Gao and D. S. Stone and H. Mohseni and S. M. Aouadi and T. W. Scharf and A. Martini, APPLIED PHYSICS LETTERS, 102, 121603 (2013). (DOI: 10.1063/1.4798555) abstract

Mechanical oscillation of kinked silicon nanowires: A natural nanoscale spring, Jin-Wu Jiang and Timon Rabczuk, APPLIED PHYSICS LETTERS, 102, 123104 (2013). (DOI: 10.1063/1.4799029) abstract

Defect annihilation at grain boundaries in alpha-Fe, Di Chen and Jing Wang and Tianyi Chen and Lin Shao, SCIENTIFIC REPORTS, 3, 1450 (2013). (DOI: 10.1038/srep01450) abstract

On the Origin of the Enhanced Supercapacitor Performance of Nitrogen- Doped Graphene, Eunsu Paek and Alexander J. Pak and Kyoung E. Kweon and Gyeong S. Hwang, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 5610-5616 (2013). (DOI: 10.1021/jp312490q) abstract

Structural Origins of Conductance Fluctuations in Gold-Thiolate Molecular Transport Junctions, William R. French and Christopher R. Iacovella and Ivan Rungger and Amaury Melo Souza and Stefano Sanvito and Peter T. Cummings, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4, 887-891 (2013). (DOI: 10.1021/jz4001104) abstract

A theoretical study of the optical properties of nanostructured TiO2, Valeria C. Fuertes and Christian F. A. Negre and M. Belen Oviedo and Franco P. Bonafe and Fabiana Y. Oliva and Cristian G. Sanchez, JOURNAL OF PHYSICS-CONDENSED MATTER, 25, 115304 (2013). (DOI: 10.1088/0953-8984/25/11/115304) abstract

Effects of pulling forces, osmotic pressure, condensing agents and viscosity on the thermodynamics and kinetics of DNA ejection from bacteriophages to bacterial cells: a computational study, Anton S. Petrov and Scott S. Douglas and Stephen C. Harvey, JOURNAL OF PHYSICS- CONDENSED MATTER, 25, 115101 (2013). (DOI: 10.1088/0953-8984/25/11/115101) abstract

Modeling Sorption and Diffusion of Organic Sorbate in Hexadecyltrimethylammonium-Modified Clay Nanopores - A Molecular Dynamics Simulation Study, Qian Zhao and Susan E. Burns, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 47, 2769-2776 (2013). (DOI: 10.1021/es3045482) abstract

Solvent-driven symmetry of self-assembled nanocrystal superlatticesA computational study, Ananth P. Kaushik and Paulette Clancy, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 523-532 (2013). (DOI: 10.1002/jcc.23152) abstract

Coupling MD particles to a lattice-Boltzmann fluid through the use of conservative forces, F. E. Mackay and C. Denniston, JOURNAL OF COMPUTATIONAL PHYSICS, 237, 289-298 (2013). (DOI: 10.1016/j.jcp.2012.11.038) abstract

Orientation transition of nanorods induced by polymer brushes, Dong Zhang and Jun Cheng and Yangwei Jiang and Xiaohui Wen and Linxi Zhang, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 51, 392-402 (2013). (DOI: 10.1002/polb.23224) abstract

Recovering the reptation dynamics of polymer melts in dissipative particle dynamics simulations via slip-springs, Michael Langeloth and Yuichi Masubuchi and Michael C. Boehm and Florian Mueller-Plathe, JOURNAL OF CHEMICAL PHYSICS, 138, 104907 (2013). (DOI: 10.1063/1.4794156) abstract

Effects of irradiation on the mechanical behavior of twined SiC nanowires, Enze Jin and Li-Sha Niu and Enqiang Lin and Zheng Duan, JOURNAL OF APPLIED PHYSICS, 113, 104309 (2013). (DOI: 10.1063/1.4795162) abstract

Equilibrium molecular dynamics simulations for the thermal conductivity of Si/Ge nanocomposites, Xiaobo Li and Ronggui Yang, JOURNAL OF APPLIED PHYSICS, 113, 104306 (2013). (DOI: 10.1063/1.4794815) abstract

Shape memory metamaterials with tunable thermo-mechanical response via hetero-epitaxial integration: A molecular dynamics study, Karthik Guda Vishnu and Alejandro Strachan, JOURNAL OF APPLIED PHYSICS, 113, 103503 (2013). (DOI: 10.1063/1.4794819) abstract

Theoretical Study of sp(2)-sp(3) Hybridized Carbon Network for Li-ion Battery Anode, Y. W. Wen and Xiao Liu and Xianbao Duan and Kyeongjae Cho and Rong Chen and Bin Shan, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 4951-4956 (2013). (DOI: 10.1021/jp3118902) abstract

Is the Calcite-Water Interface Understood? Direct Comparisons of Molecular Dynamics Simulations with Specular X-ray Reflectivity Data, Paul Fenter and Sebastien Kerisit and Paolo Raiteri and Julian D. Gale, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 5028-5042 (2013). (DOI: 10.1021/jp310943s) abstract

An n-body potential for a Zr-Nb system based on the embedded-atom method, De-Ye Lin and S. Swang and D. L. Peng and M. Li and X. D. Hui, JOURNAL OF PHYSICS-CONDENSED MATTER, 25, 105404 (2013). (DOI: 10.1088/0953-8984/25/10/105404) abstract

Effective Fluid Front of the Moving Meniscus in Capillary, Chen Chen and Kangjie Lu and Lin Zhuang and Xuefeng Li and Jinfeng Dong and Juntao Lu, LANGMUIR, 29, 3269-3273 (2013). (DOI: 10.1021/la304598h) abstract

Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic, David T. Limmer and Adam P. Willard and Paul Madden and David Chandler, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 110, 4200-4205 (2013). (DOI: 10.1073/pnas.1301596110) abstract

Modulated SiC nanowires: Molecular dynamics study of their thermal properties, Konstantinos Termentzidis and Thibaut Barreteau and Yuxiang Ni and Samy Merabia and Xanthippi Zianni and Yann Chalopin and Patrice Chantrenne and Sebastian Volz, PHYSICAL REVIEW B, 87, 125410 (2013). (DOI: 10.1103/PhysRevB.87.125410) abstract

Smoothing metallic glasses without introducing crystallization by gas cluster ion beam, Lin Shao and Di Chen and Michael Myers and Jing Wang and Buddhi Tilakaratne and Dharshana Wijesundera and Wei-Kan Chu and Guoqiang Xie and Arezoo Zare and Don A. Lucca, APPLIED PHYSICS LETTERS, 102, 101604 (2013). (DOI: 10.1063/1.4794540) abstract

Pathway and energetics of xenon migration in uranium dioxide, Alexander E. Thompson and C. Wolverton, PHYSICAL REVIEW B, 87, 104105 (2013). (DOI: 10.1103/PhysRevB.87.104105) abstract

Giant Slip at Liquid-Liquid Interfaces Using Hydrophobic Ball Bearings, Quentin Ehlinger and Laurent Joly and Olivier Pierre-Louis, PHYSICAL REVIEW LETTERS, 110, 104504 (2013). (DOI: 10.1103/PhysRevLett.110.104504) abstract

The mechanical properties of three types of carbon allotropes, Junhua Zhao and Ning Wei and Zhezhong Fan and Jin-Wu Jiang and Timon Rabczuk, NANOTECHNOLOGY, 24, 095702 (2013). (DOI: 10.1088/0957-4484/24/9/095702) abstract

Simulation and modeling of the electronic structure of GaAs damage clusters, Jonathan E. Moussa and Stephen M. Foiles and Peter A. Schultz, JOURNAL OF APPLIED PHYSICS, 113, 093706 (2013). (DOI: 10.1063/1.4794164) abstract

Plasticity of Cu nanoparticles: Dislocation-dendrite-induced strain hardening and a limit for displacive plasticity, Antti Tolvanen and Karsten Albe, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 4, 173-179 (2013). (DOI: 10.3762/bjnano.4.17) abstract

Self-assembly of cyclic rod-coil diblock copolymers, Linli He and Zenglei Chen and Ruifen Zhang and Linxi Zhang and Zhouting Jiang, JOURNAL OF CHEMICAL PHYSICS, 138, 094907 (2013). (DOI: 10.1063/1.4793406) abstract

Dynamics at a Janus Interface, Michael von Domaros and Dusan Bratko and Barbara Kirchner and Alenka Luzar, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 4561-4567 (2013). (DOI: 10.1021/jp3111259) abstract

The Interesting Influence of Nanosprings on the Viscoelasticity of Elastomeric Polymer Materials: Simulation and Experiment, Jun Liu and Yong-Lai Lu and Ming Tian and Fen Li and Jianxiang Shen and Yangyang Gao and Liqun Zhang, ADVANCED FUNCTIONAL MATERIALS, 23, 1156-1163 (2013). (DOI: 10.1002/adfm.201201438) abstract

Molecular modeling of EPON-862/graphite composites: Interfacial characteristics for multiple crosslink densities, C. M. Hadden and B. D. Jensen and A. Bandyopadhyay and G. M. Odegard and A. Koo and R. Liang, COMPOSITES SCIENCE AND TECHNOLOGY, 76, 92-99 (2013). (DOI: 10.1016/j.compscitech.2013.01.002) abstract

On the plasticity event in metallic glass, Weidong Liu and Haihui Ruan and Liangchi Zhang, PHILOSOPHICAL MAGAZINE LETTERS, 93, 158-165 (2013). (DOI: 10.1080/09500839.2012.755270) abstract

Molecular dynamics simulation of latent track formation in alpha- quartz, Lan Chun-E and Xue Jian-Ming and Wang Yu-Gang and Zhang Yan- Wen, CHINESE PHYSICS C, 37, UNSP 038201 (2013). (DOI: 10.1088/1674-1137/37/3/038201) abstract

The Experimental Evaluation and Molecular Dynamics Simulation of a Heat-Enhanced Transdermal Delivery System, Daniel P. Otto and Melgardt M. de Villiers, AAPS PHARMSCITECH, 14, 111-120 (2013). (DOI: 10.1208/s12249-012-9900-6) abstract

A hydrothermal anvil made of graphene nanobubbles on diamond, Candy Haley Yi Xuan Lim and Anastassia Sorkin and Qiaoliang Bao and Ang Li and Kai Zhang and Milos Nesladek and Kian Ping Loh, NATURE COMMUNICATIONS, 4, 1556 (2013). (DOI: 10.1038/ncomms2579) abstract

Diffusion transport of nanoparticles at nanochannel boundaries, T. S. Mahadevan and M. Milosevic and M. Kojic and F. Hussain and N. Kojic and R. Serda and M. Ferrari and A. Ziemys, JOURNAL OF NANOPARTICLE RESEARCH, 15, 1477 (2013). (DOI: 10.1007/s11051-013-1477-9) abstract

Polymatic: a generalized simulated polymerization algorithm for amorphous polymers, Lauren J. Abbott and Kyle E. Hart and Coray M. Colina, THEORETICAL CHEMISTRY ACCOUNTS, 132, 1334 (2013). (DOI: 10.1007/s00214-013-1334-z) abstract

Analysis of local properties during a scratch test on a polymeric surface using molecular dynamics simulations, M. Solar and H. Meyer and C. Gauthier, EUROPEAN PHYSICAL JOURNAL E, 36, 29 (2013). (DOI: 10.1140/epje/i2013-13029-8) abstract

Molecular dynamics simulation of the critical and subcritical nuclei during solidification of nickel melt, Jian Zeng-Yun and Gao A-Hong and Chang Fang-E and Tang Bo-Bo and Zhang Long and Li Na, ACTA PHYSICA SINICA, 62, 056102 (2013). (DOI: 10.7498/aps.62.056102) abstract

iBIOMES: Managing and Sharing Biomolecular Simulation Data in a Distributed Environment, Julien C. Thibault and Julio C. Facelli and Thomas E. Cheatham III, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 53, 726-736 (2013). (DOI: 10.1021/ci300524j) abstract

Atomistic calculations of mechanical properties of Ni-Ti-C metallic glass systems, Jinsung Chun and Byeongchan Lee, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 27, 775-781 (2013). (DOI: 10.1007/s12206-013-0131-x) abstract

Colocalization of Coregulated Genes: A Steered Molecular Dynamics Study of Human Chromosome 19, Marco Di Stefano and Angelo Rosa and Vincenzo Belcastro and Diego di Bernardo and Cristian Micheletti, PLOS COMPUTATIONAL BIOLOGY, 9, e1003019 (2013). (DOI: 10.1371/journal.pcbi.1003019) abstract

Atomistic modeling of lattice relaxation in metallic nanocrystals, L. Gelisio and K. R. Beyerlein and P. Scardi, THIN SOLID FILMS, 530, 35-39 (2013). (DOI: 10.1016/j.tsf.2012.07.063) abstract

Atomistic interpretation of microstrain in diffraction line profile analysis, Alberto Leonardi and Matteo Leoni and Paolo Scardi, THIN SOLID FILMS, 530, 40-43 (2013). (DOI: 10.1016/j.tsf.2012.05.037) abstract

Atomistic Simulations Predict a Surprising Variety of Morphologies in Precise Ionomers, Dan S. Bolintineanu and Mark J. Stevens and Amalie L. Frischknecht, ACS MACRO LETTERS, 2, 206-210 (2013). (DOI: 10.1021/mz300611n) abstract

MagiC: Software Package for Multiscale Modeling, Alexander Mirzoev and Alexander P. Lyubartsev, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 1512-1520 (2013). (DOI: 10.1021/ct301019v) abstract

Toward Fully in Silico Melting Point Prediction Using Molecular Simulations, Yong Zhang and Edward J. Maginn, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 1592-1599 (2013). (DOI: 10.1021/ct301095j) abstract

Nonequilibrium Molecular Simulations of New Ionic Lubricants at Metallic Surfaces: Prediction of the Friction, Ana C. F. Mendonca and Agilio A. H. Padua and Patrice Malfreyt, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 1600-1610 (2013). (DOI: 10.1021/ct3008827) abstract

The mechanical response of core-shell structures for nanoporous metallic materials, Niaz Abdolrahim and David F. Bahr and Benjamin Revard and Cassandra Reilly and Jia Ye and T. John Balk and Hussein M. Zbib, PHILOSOPHICAL MAGAZINE, 93, 736-748 (2013). (DOI: 10.1080/14786435.2012.731528) abstract

The effect of crystal orientation on the stochastic behavior of dislocation nucleation and multiplication during nanoindentation, I. Salehinia and S. K. Lawrence and D. F. Bahr, ACTA MATERIALIA, 61, 1421-1431 (2013). (DOI: 10.1016/j.actamat.2012.11.019) abstract

Behavior of Vacancies and Interstitials at Semicoherent Interfaces, Kedarnath Kolluri and Michael J. Demkowicz and Richard G. Hoagland and Xiang-Yang Liu, JOM, 65, 374-381 (2013). (DOI: 10.1007/s11837-012-0540-9) abstract

Nanoscale Plasticity at Grain Boundaries in Face-centered Cubic Copper Under Shock Loading, S. J. Fensin and C. Brandl and E. K. Cerreta and G. T. Gray and T. C. Germann and S. M. Valone, JOM, 65, 410-418 (2013). (DOI: 10.1007/s11837-012-0546-3) abstract

Molecular dynamics simulation of deuterium trapping and bubble formation in tungsten, Xue Yang and Ahmed Hassanein, JOURNAL OF NUCLEAR MATERIALS, 434, 1-6 (2013). (DOI: 10.1016/j.jnucmat.2012.10.045) abstract

Investigation of structure and composition control over active dissolution of Fe-Tc binary metallic waste forms by off-lattice kinetic Monte Carlo simulation, Christopher D. Taylor and Xiang-Yang Liu, JOURNAL OF NUCLEAR MATERIALS, 434, 382-388 (2013). (DOI: 10.1016/j.jnucmat.2012.11.039) abstract

Hydrogen behaviors in molybdenum and tungsten and a generic vacancy trapping mechanism for H bubble formation, Lu Sun and Shuo Jin and Xiao-Chun Li and Ying Zhang and Guang-Hong Lu, JOURNAL OF NUCLEAR MATERIALS, 434, 395-401 (2013). (DOI: 10.1016/j.jnucmat.2012.12.008) abstract

Study of the Spreading of Perfluoropolyether Lubricants on a Diamond- Like Carbon Film, S. K. Deb Nath and C. H. Wong and V. Sorkin and Z. D. Sha and Y. W. Zhang and S. G. Kim, TRIBOLOGY TRANSACTIONS, 56, 255-267 (2013). (DOI: 10.1080/10402004.2012.740771) abstract

Effect of Substrate Temperature on the Growth and Microstructure of ZnO Film, Liu Yong-Li and Liu Huan and Li Wei and Zhao Qian and Qi Yang, ACTA PHYSICO-CHIMICA SINICA, 29, 631-638 (2013). (DOI: 10.3866/PKU.WHXB201212122) abstract

Effect of varying the 1-4 intramolecular scaling factor in atomistic simulations of long-chain N-alkanes with the OPLS-AA model, Xianggui Ye and Shengting Cui and Valmor F. de Almeida and Bamin Khomami, JOURNAL OF MOLECULAR MODELING, 19, 1251-1258 (2013). (DOI: 10.1007/s00894-012-1651-5) abstract

Biophysical and Ultrastructural Characterization of Adeno-Associated Virus Capsid Uncoating and Genome Release, Eric D. Horowitz and K. Shefaet Rahman and Brian D. Bower and David J. Dismuke and Michael R. Falvo and Jack D. Griffith and Stephen C. Harvey and Aravind Asokan, JOURNAL OF VIROLOGY, 87, 2994-3002 (2013). (DOI: 10.1128/JVI.03017-12) abstract

Atomistic analysis of Ge on amorphous SiO2 using an empirical interatomic potential, Claire Y. Chuang and Qiming Li and Darin Leonhardt and Sang M. Han and Talid Sinno, SURFACE SCIENCE, 609, 221-229 (2013). (DOI: 10.1016/j.susc.2012.12.013) abstract

Thermal conductivity enhancement of paraffins by increasing the alignment of molecules through adding CNT/graphene, Hasan Babaei and Pawel Keblinski and J. M. Khodadadi, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 58, 209-216 (2013). (DOI: 10.1016/j.ijheatmasstransfer.2012.11.013) abstract

Calculation of thermo-physical properties of Poiseuille flow in a nano- channel, Sooraj K. Prabha and Sarith P. Sathian, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 58, 217-223 (2013). (DOI: 10.1016/j.ijheatmasstransfer.2012.11.004) abstract

Coalescence of parallel finite length single-walled carbon nanotubes by heat treatment, Xueming Yang and Fangwei Qiao and Xiaoxun Zhu and Pu Zhang and Dongci Chen and Albert C. To, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 74, 436-440 (2013). (DOI: 10.1016/j.jpcs.2012.11.006) abstract

Intergranular embrittlement of iron by phosphorus segregation: an atomistic simulation, Won-Seok Ko and Jong Bae Jeon and Chang-Hoon Lee and Jae-Kon Lee and Byeong-Joo Lee, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 025012 (2013). (DOI: 10.1088/0965-0393/21/2/025012) abstract

Relations between roughness, temperature and dry sliding friction at the atomic scale, Peter Spijker and Guillaume Anciaux and Jean-Francois Molinari, TRIBOLOGY INTERNATIONAL, 59, 222-229 (2013). (DOI: 10.1016/j.triboint.2012.02.009) abstract

Single-edge crack growth in graphene sheets under tension, Minh-Quy Le and Romesh C. Batra, COMPUTATIONAL MATERIALS SCIENCE, 69, 381-388 (2013). (DOI: 10.1016/j.commatsci.2012.11.057) abstract

On molecular statics and surface-enhanced continuum modeling of nano- structures, D. Davydov and A. Javili and P. Steinmann, COMPUTATIONAL MATERIALS SCIENCE, 69, 510-519 (2013). (DOI: 10.1016/j.commatsci.2012.11.053) abstract

Induced anisotropy of chiral carbon nanotubes under combined tension- twisting, B. Faria and N. Silvestre and J. N. Canongia Lopes, MECHANICS OF MATERIALS, 58, 97-109 (2013). (DOI: 10.1016/j.mechmat.2012.11.004) abstract

Coupling effects of stress and ion irradiation on the mechanical behaviors of copper nanowires, Yang ZhenYu and Jiao FeiFei and Lu ZiXing and Wang ZhiQiao, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 56, 498-505 (2013). (DOI: 10.1007/s11433-013-5008-6) abstract

Surface tension model for surfactant solutions at the critical micelle concentration, Sergei F. Burlatsky and Vadim V. Atrazhev and Dmitry V. Dmitriev and Vadim I. Sultanov and Elena N. Timokhina and Elena A. Ugolkova and Sonia Tulyani and Antonio Vincitore, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 393, 151-160 (2013). (DOI: 10.1016/j.jcis.2012.10.020) abstract

Atomistic Investigation of the Role of Grain Boundary Structure on Hydrogen Segregation and Embrittlement in alpha-Fe, Kiran N. Solanki and Mark A. Tschopp and Mehul A. Bhatia and Nathan R. Rhodes, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 44A, 1365-1375 (2013). (DOI: 10.1007/s11661-012-1430-z) abstract

Strain field of interstitial hydrogen atom in body-centered cubic iron and its effect on hydrogen-dislocation interaction, Shuai Wang and Keisuke Takahashi and Naoyuki Hashimoto and Shigehito Isobe and Somei Ohnuki, SCRIPTA MATERIALIA, 68, 249-252 (2013). (DOI: 10.1016/j.scriptamat.2012.10.026) abstract

Atomistic Modeling of the Electrode-Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring, Ryan Jorn and Revati Kumar and Daniel P. Abraham and Gregory A. Voth, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 3747-3761 (2013). (DOI: 10.1021/jp3102282) abstract

Interaction between Mechanical Wave and Nanoporous Energy Absorption System, Hailong Liu and Guoxin Cao, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 4245-4252 (2013). (DOI: 10.1021/jp310028x) abstract

A proof for insignificant effect of Brownian motion-induced micro- convection on thermal conductivity of nanofluids by utilizing molecular dynamics simulations, Hasan Babaei and Pawel Keblinski and J. M. Khodadadi, JOURNAL OF APPLIED PHYSICS, 113, 084302 (2013). (DOI: 10.1063/1.4791705) abstract

Shuffle-glide dislocation transformation in Si, Z. Li and R. C. Picu, JOURNAL OF APPLIED PHYSICS, 113, 083519 (2013). (DOI: 10.1063/1.4793635) abstract

Moisture-assisted cracking and atomistic crack path meandering in oxidized hydrogenated amorphous silicon carbide films, Yusuke Matsuda and Sean W. King and Mark Oliver and Reinhold H. Dauskardt, JOURNAL OF APPLIED PHYSICS, 113, 083521 (2013). (DOI: 10.1063/1.4792212) abstract

Ultralow thermal conductivity in Si/GexSi1-x core-shell nanowires, Guofeng Xie and Baohua Li and Liwen Yang and Juexian Cao and Zhixin Guo and Minghua Tang and Jianxin Zhong, JOURNAL OF APPLIED PHYSICS, 113, 083501 (2013). (DOI: 10.1063/1.4792727) abstract

Multiscale homogenization modeling for thermal transport properties of polymer nanocomposites with Kapitza thermal resistance, Hyunseong Shin and Seunghwa Yang and Seongmin Chang and Suyoung Yu and Maenghyo Cho, POLYMER, 54, 1543-1554 (2013). (DOI: 10.1016/j.polymer.2013.01.020) abstract

Post-shock relaxation in crystalline nitromethane, Luis A. Rivera- Rivera and Thomas D. Sewell and Donald L. Thompson, JOURNAL OF CHEMICAL PHYSICS, 138, 084512 (2013). (DOI: 10.1063/1.4792438) abstract

Thermostats and thermostat strategies for molecular dynamics simulations of nanofluidics, Xin Yong and Lucy T. Zhang, JOURNAL OF CHEMICAL PHYSICS, 138, 084503 (2013). (DOI: 10.1063/1.4792202) abstract

Molecular Dynamics Simulations of Polymer Welding: Strength from Interfacial Entanglements, Ting Ge and Flint Pierce and Dvora Perahia and Gary S. Grest and Mark O. Robbins, PHYSICAL REVIEW LETTERS, 110, 098301 (2013). (DOI: 10.1103/PhysRevLett.110.098301) abstract

Solid-Liquid Interfacial Premelting, Yang Yang and Mark Asta and Brian B. Laird, PHYSICAL REVIEW LETTERS, 110, 096102 (2013). (DOI: 10.1103/PhysRevLett.110.096102) abstract

Spiral graphone and one-sided fluorographene nanoribbons, M. Neek-Amal and J. Beheshtian and F. Shayeganfar and S. K. Singh and J. H. Los and F. M. Peeters, PHYSICAL REVIEW B, 87, 075448 (2013). (DOI: 10.1103/PhysRevB.87.075448) abstract

Assessment of interatomic potentials for atomistic analysis of static and dynamic properties of screw dislocations in W, D. Cereceda and A. Stukowski and M. R. Gilbert and S. Queyreau and Lisa Ventelon and M-C Marinica and J. M. Perlado and J. Marian, JOURNAL OF PHYSICS-CONDENSED MATTER, 25, 085702 (2013). (DOI: 10.1088/0953-8984/25/8/085702) abstract

Strong correlation of atomic thermal motion in the first coordination shell of a Cu-Zr metallic glass, Y. Zhang and N. Mattern and J. Eckert, APPLIED PHYSICS LETTERS, 102, 081901 (2013). (DOI: 10.1063/1.4792752) abstract

Theory and simulation of the diffusion of kinks on dislocations in bcc metals, T. D. Swinburne and S. L. Dudarev and S. P. Fitzgerald and M. R. Gilbert and A. P. Sutton, PHYSICAL REVIEW B, 87, 064108 (2013). (DOI: 10.1103/PhysRevB.87.064108) abstract

Toward a Process-Based Molecular Model of SiC Membranes. 1. Development of a Reactive Force Field, Saber Naserifar and Lianchi Liu and William A. Goddard III and Theodore T. Tsotsis and Muhammad Sahimi, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 3308-3319 (2013). (DOI: 10.1021/jp3078002) abstract

Structure, Dynamics, and Phase Behavior of Water in TiO2 Nanopores, Estefania Gonzalez Solveyra and Ezequiel de la Llave and Valeria Molinero and Galo J. A. A. Soler-Illia and Damian A. Scherlis, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 3330-3342 (2013). (DOI: 10.1021/jp307900q) abstract

Scale-and shape-dependent transport property of nanoporous materials, Sangil Hyun and Eunhae Koo, JOURNAL OF APPLIED PHYSICS, 113, 074301 (2013). (DOI: 10.1063/1.4790570) abstract

Effects of suboxide layers on the electronic properties of Si(100)/SiO2 interfaces: Atomistic multi-scale approach, Byung-Hyun Kim and Gyubong Kim and Kihoon Park and Mincheol Shin and Yong-Chae Chung and Kwang- Ryeol Lee, JOURNAL OF APPLIED PHYSICS, 113, 073705 (2013). (DOI: 10.1063/1.4791706) abstract

Investigation of direct and indirect phonon-mediated bond excitation in alpha-RDX, B. Kraczek and P. W. Chung, JOURNAL OF CHEMICAL PHYSICS, 138, 074505 (2013). (DOI: 10.1063/1.4790637) abstract

Hydrogenation enabled scrolling of graphene, Shuze Zhu and Teng Li, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, 075301 (2013). (DOI: 10.1088/0022-3727/46/7/075301) abstract

Nanoindentation models and Young's modulus of monolayer graphene: A molecular dynamics study, Xinjun Tan and Jian Wu and Kaiwang Zhang and Xiangyang Peng and Lizhong Sun and Jianxin Zhong, APPLIED PHYSICS LETTERS, 102, 071908 (2013). (DOI: 10.1063/1.4793191) abstract

Why does the second peak of pair correlation functions split in quasi- two-dimensional disordered films?, K. Zhang and H. Li and L. Li and X. F. Bian, APPLIED PHYSICS LETTERS, 102, 071907 (2013). (DOI: 10.1063/1.4793187) abstract

Frontiers in High-Performance, Large-Scale Molecular Dynamics. 35 Years of Molecular-Dynamics Simulations of Biological Systems, Cai Wensheng and Christophe Chipot, ACTA CHIMICA SINICA, 71, 159-168 (2013). (DOI: 10.6023/A12110930) abstract

Gas sorption properties of zwitterion-functionalized carbon nanotubes, Anil Surapathi and Hang-yan Chen and Eva Marand and J. Karl Johnson and Zdenka Sedlakova, JOURNAL OF MEMBRANE SCIENCE, 429, 88-94 (2013). (DOI: 10.1016/j.memsci.2012.11.021) abstract

Understanding structure and transport characteristics in hydrated sulfonated poly(ether ether ketone)-sulfonated poly(ether sulfone) blend membranes using molecular dynamics simulations, Ghasem Bahlakeh and Manouchehr Nikazar and Mohammad Mahdi Hasani-Sadrabadi, JOURNAL OF MEMBRANE SCIENCE, 429, 384-395 (2013). (DOI: 10.1016/j.memsci.2012.11.033) abstract

The surface structure of alpha-uranophane and its interaction with Eu(III) - An integrated computational and fluorescence spectroscopy study, Jadwiga Kuta and Zheming Wang and Katy Wisuri and Matthew C. F. Wander and Nathalie A. Wall and Aurora E. Clark, GEOCHIMICA ET COSMOCHIMICA ACTA, 103, 184-196 (2013). (DOI: 10.1016/j.gca.2012.10.056) abstract

Molecular dynamics simulations of evaporation-induced nanoparticle assembly, Shengfeng Cheng and Gary S. Grest, JOURNAL OF CHEMICAL PHYSICS, 138, 064701 (2013). (DOI: 10.1063/1.4789807) abstract

Characteristics of thermal conductivity in classical water models, Timothy W. Sirk and Stan Moore and Eugene F. Brown, JOURNAL OF CHEMICAL PHYSICS, 138, 064505 (2013). (DOI: 10.1063/1.4789961) abstract

Adsorption and Diffusion of Small Alcohols in Zeolitic Imidazolate Frameworks ZIF-8 and ZIF-90, Jason A. Gee and Jaeyub Chung and Sankar Nair and David S. Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 3169-3176 (2013). (DOI: 10.1021/jp312489w) abstract

Interfacial thermal conductance limit and thermal rectification across vertical carbon nanotube/graphene nanoribbon-silicon interfaces, Ajit K. Vallabhaneni and Bo Qiu and Jiuning Hu and Yong P. Chen and Ajit K. Roy and Xiulin Ruan, JOURNAL OF APPLIED PHYSICS, 113, 064311 (2013). (DOI: 10.1063/1.4790367) abstract

Shock response of a model structured nanofoam of Cu, F. P. Zhao and Q. An and B. Li and H. A. Wu and W. A. Goddard III and S. N. Luo, JOURNAL OF APPLIED PHYSICS, 113, 063516 (2013). (DOI: 10.1063/1.4791758) abstract

A comparative study of two molecular mechanics models based on harmonic potentials, Junhua Zhao and Lifeng Wang and Jin-Wu Jiang and Zhengzhong Wang and Wanlin Guo and Timon Rabczuk, JOURNAL OF APPLIED PHYSICS, 113, 063509 (2013). (DOI: 10.1063/1.4791579) abstract

Nodal effects in alpha-iron dislocation mobility in the presence of helium bubbles, N. Naveen Kumar and E. Martinez and B. K. Dutta and G. K. Dey and A. Caro, PHYSICAL REVIEW B, 87, 054106 (2013). (DOI: 10.1103/PhysRevB.87.054106) abstract

"Raindrop" Coalescence of Polymer Chains during Coil-Globule Transition, Anna Lappala and Eugene M. Terentjev, MACROMOLECULES, 46, 1239-1247 (2013). (DOI: 10.1021/ma302364f) abstract

Semianalytical Mean-Field Model for Starlike Polymer Brushes in Good Solvent, Holger Merlitz and Wei Cui and Chen-Xu Wu and Jens-Uwe Sommer, MACROMOLECULES, 46, 1248-1252 (2013). (DOI: 10.1021/ma302417j) abstract

Molecular dynamics analysis of lattice site dependent oxygen ion diffusion in YBa2Cu3O7-delta: Exposing the origin of anisotropic oxygen diffusivity, Chong Liu and Jun Zhang and Lianhong Wang and Yonghua Shu and Jing Fan, SOLID STATE IONICS, 232, 123-128 (2013). (DOI: 10.1016/j.ssi.2012.11.022) abstract

The Role of Amino Acid Sequence in the Self-Association of Therapeutic Monoclonal Antibodies: Insights from Coarse-Grained Modeling, Anuj Chaudhri and Isidro E. Zarraga and Sandeep Yadav and Thomas W. Patapoff and Steven J. Shire and Gregory A. Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 1269-1279 (2013). (DOI: 10.1021/jp3108396) abstract

Effects of Water Concentration on the Structural and Diffusion Properties of Imidazolium-Based Ionic Liquid-Water Mixtures, Amir A. Niazi and Brooks D. Rabideau and Ahmed E. Ismail, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 1378-1388 (2013). (DOI: 10.1021/jp3080496) abstract

Water Evaporation: A Transition Path Sampling Study, Patrick Varilly and David Chandler, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 1419-1428 (2013). (DOI: 10.1021/jp310070y) abstract

Mechanics of self-folding of single-layer graphene, Xianhong Meng and Ming Li and Zhan Kang and Xiaopeng Zhang and Jianliang Xiao, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, 055308 (2013). (DOI: 10.1088/0022-3727/46/5/055308) abstract

Simple pair-wise interactions for hybrid Monte Carlo-molecular dynamics simulations of titania/yttria-doped iron, Karl D. Hammond and Hyon-Jee Lee Voigt and Lauren A. Marus and Niklas Juslin and Brian D. Wirth, JOURNAL OF PHYSICS-CONDENSED MATTER, 25, 055402 (2013). (DOI: 10.1088/0953-8984/25/5/055402) abstract

Influence of Surface Chemistry and Charge on Mineral-RNA Interactions, Jacob B. Swadling and James L. Suter and H. Christopher Greenwell and Peter V. Coveney, LANGMUIR, 29, 1573-1583 (2013). (DOI: 10.1021/la303352g) abstract

Comparison of two simulation methods to compute solvation free energies and partition coefficients, Li Yang and Alauddin Ahmed and Stanley I. Sandler, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 284-293 (2013). (DOI: 10.1002/jcc.23127) abstract

Oxidation induced softening in Al nanowires, Fatih G. Sen and Yue Qi and Adri C. T. van Duin and Ahmet T. Alpas, APPLIED PHYSICS LETTERS, 102, 051912 (2013). (DOI: 10.1063/1.4790181) abstract

Structural evolution in bulk metallic glass under high-temperature tension, X. D. Wang and H. B. Lou and J. Bednarcik and H. Franz and H. W. Sheng and Q. P. Cao and J. Z. Jiang, APPLIED PHYSICS LETTERS, 102, 051909 (2013). (DOI: 10.1063/1.4790393) abstract

A Molecular Dynamics Simulation Study on the Initial Stage of Si(001) Oxidation Under Biaxial Strain, Haining Cao and Mauludi Ariesto Pamungkas and Byung-Hyun Kim and Kwang-Ryeol Lee, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 13, 1074-1077 (2013). (DOI: 10.1166/jnn.2013.6120) abstract

Velocity-dependent Nanoscratching of Amorphous Polystyrene, Kai Du and Yongjian Tang and Junjie Zhang and Fangda Xu and Yongda Yan and Tao Sun, CURRENT NANOSCIENCE, 9, 153-158 (2013). abstract

Parallel and distributed computing in problems of supercomputer simulation of molecular liquids by the Monte Carlo method, A. V. Teplukhin, JOURNAL OF STRUCTURAL CHEMISTRY, 54, 65-74 (2013). (DOI: 10.1134/S0022476613010095) abstract

The mixing of cohesive granular materials featuring a large size range in the absence of gravity, Lee R. Aarons and S. Balachandar and Yasuyuki Horie, POWDER TECHNOLOGY, 235, 18-26 (2013). (DOI: 10.1016/j.powtec.2012.09.044) abstract

Development of parallel DEM for the open source code MFIX, Pradeep Gopalakrishnan and Danesh Tafti, POWDER TECHNOLOGY, 235, 33-41 (2013). (DOI: 10.1016/j.powtec.2012.09.006) abstract

Stalled phase transition model of high-elastic polymer, Vadim V. Atrazhev and Sergei F. Burlatsky and Dmitry V. Dmitriev and Vadim I. Sultanov, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, P02004 (2013). (DOI: 10.1088/1742-5468/2013/02/P02004) abstract

Harnessing Fluid-Driven Vesicles To Pick Up and Drop Off Janus Particles, Isaac Salib and Xin Yong and Emily J. Crabb and Nicholas M. Moellers and Gerald T. McFarlin and Olga Kuksenok and Anna C. Balazs, ACS NANO, 7, 1224-1238 (2013). (DOI: 10.1021/nn304622f) abstract

The Impact of Functionalization on the Stability, Work Function, and Photoluminescence of Reduced Graphene Oxide, Priyank V. Kumar and Marco Bernardi and Jeffrey C. Grossman, ACS NANO, 7, 1638-1645 (2013). (DOI: 10.1021/nn305507p) abstract

Effects of BN content on the structural and mechanical properties of a-SiBN ceramics, Ningbo Liao and Wei Xue and Hongming Zhou and Miao Zhang, INTERNATIONAL JOURNAL OF MATERIALS RESEARCH, 104, 162-167 (2013). (DOI: 10.3139/146.110851) abstract

Phenomenology of shear-coupled grain boundary motion in symmetric tilt and general grain boundaries, Eric R. Homer and Stephen M. Foiles and Elizabeth A. Holm and David L. Olmsted, ACTA MATERIALIA, 61, 1048-1060 (2013). (DOI: 10.1016/j.actamat.2012.10.005) abstract

A molecular dynamics study of the swelling patterns of Na/Cs- montmorillonites and the hydration of interlayer cations, Liu Tao and Chen Yu -Qing, CHINESE PHYSICS B, 22, 027103 (2013). (DOI: 10.1088/1674-1056/22/2/027103) abstract

Detwinning-induced reduction in ductility of twinned copper nanowires, Zhang JunJie and Xu FangDa and Yan YongDa and Sun Tao, CHINESE SCIENCE BULLETIN, 58, 684-688 (2013). (DOI: 10.1007/s11434-012-5575-3) abstract

Towards Automated Memory Model Generation Via Event Tracing, O. F. J. Perks and D. A. Beckingsale and S. D. Hammond and I. Miller and J. A. Herdman and A. Vadgama and A. H. Bhalerao and L. He and S. A. Jarvis, COMPUTER JOURNAL, 56, 156-174 (2013). (DOI: 10.1093/comjnl/bxs051) abstract

Effects of the dispersion of polymer wrapped two neighbouring single walled carbon nanotubes (SWNTs) on nanoengineering load transfer, Yancheng Zhang and Junhua Zhao and Ning Wei and Jinwu Jiang and Yadong Gong and Timon Rabczuk, COMPOSITES PART B-ENGINEERING, 45, 1714-1721 (2013). (DOI: 10.1016/j.compositesb.2012.09.079) abstract

Atomistic Modeling of Warm Dense Matter in the Two-Temperature State, G. E. Norman and S. V. Starikov and V. V. Stegailov and I. M. Saitov and P. A. Zhilyaev, CONTRIBUTIONS TO PLASMA PHYSICS, 53, 129-139 (2013). (DOI: 10.1002/ctpp.201310025) abstract

Mechanism of friction in rotating carbon nanotube bearings, Eugene H. Cook and Markus J. Buehler and Zoltan S. Spakovszky, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 652-673 (2013). (DOI: 10.1016/j.jmps.2012.08.004) abstract

Ultrastable glasses from in silico vapour deposition, Sadanand Singh and M. D. Ediger and Juan J. de Pablo, NATURE MATERIALS, 12, 139-144 (2013). (DOI: 10.1038/NMAT3521) abstract

Atomic mechanism and prediction of hydrogen embrittlement in iron, Jun Song and W. A. Curtin, NATURE MATERIALS, 12, 145-151 (2013). (DOI: 10.1038/NMAT3479) abstract

Multiscale dynamic wetting of a droplet on a lyophilic pillar-arrayed surface, Quanzi Yuan and Ya-Pu Zhao, JOURNAL OF FLUID MECHANICS, 716, 171-188 (2013). (DOI: 10.1017/jfm.2012.539) abstract

Contact angle hysteresis at the nanoscale: a molecular dynamics simulation study, Feng-Chao Wang and Ya-Pu Zhao, COLLOID AND POLYMER SCIENCE, 291, 307-315 (2013). (DOI: 10.1007/s00396-012-2747-2) abstract

Atomistic simulations of solid solution strengthening in Ni-based superalloy, Xingming Zhang and Huiqiu Deng and Shifang Xiao and Xiaofan Li and Wangyu Hu, COMPUTATIONAL MATERIALS SCIENCE, 68, 132-137 (2013). (DOI: 10.1016/j.commatsci.2012.10.002) abstract

Molecular dynamics investigation on edge stress and shape transition in graphene nanoribbons, M. C. Wang and C. Yan and L. Ma and N. Hu, COMPUTATIONAL MATERIALS SCIENCE, 68, 138-141 (2013). (DOI: 10.1016/j.commatsci.2012.09.035) abstract

A Frank scheme of determining the Burgers vectors of dislocations in a FCC crystal, Shuaichuang Wang and Guo Lu and Guangcai Zhang, COMPUTATIONAL MATERIALS SCIENCE, 68, 396-401 (2013). (DOI: 10.1016/j.commatsci.2012.10.042) abstract

Nonlinear multiscale modeling approach to characterize elastoplastic behavior of CNT/polymer nanocomposites considering the interphase and interfacial imperfection, Seunghwa Yang and Suyoung Yu and Junghyun Ryu and Jeong-Min Cho and Woomin Kyoung and Do-Suck Han and Maenghyo Cho, INTERNATIONAL JOURNAL OF PLASTICITY, 41, 124-146 (2013). (DOI: 10.1016/j.ijplas.2012.09.010) abstract

Investigating Damage Evolution at the Nanoscale: Molecular Dynamics Simulations of Nanovoid Growth in Single-Crystal Aluminum, M. A. Bhatia and K. N. Solanki and A. Moitra and M. A. Tschopp, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 44A, 617-626 (2013). (DOI: 10.1007/s11661-012-1082-z) abstract

Simulated defect growth avalanches during deformation of nanocrystalline copper, Shreevant Tiwari and Garritt J. Tucker and David L. McDowell, PHILOSOPHICAL MAGAZINE, 93, 478-498 (2013). (DOI: 10.1080/14786435.2012.722236) abstract

Directional pair distribution function for diffraction line profile analysis of atomistic models, Alberto Leonardi and Matteo Leoni and Paolo Scardi, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 46, 63-75 (2013). (DOI: 10.1107/S0021889812050601) abstract

On the phononic and electronic contribution to the enhanced thermal conductivity of water-based silver nanofluids, V. Karthik and S. Sahoo and S. K. Pabi and S. Ghosh, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 64, 53-61 (2013). (DOI: 10.1016/j.ijthermalsci.2012.09.003) abstract

Effect of Curing and Functionalization on the Interface Thermal Conductance in Carbon Nanotube-Epoxy Composites, Vikas Varshney and Ajit K. Roy and Tyler J. Michalak and Jonghoon Lee and Barry L. Farmer, JOM, 65, 140-146 (2013). (DOI: 10.1007/s11837-012-0505-z) abstract

Pseudo-elasticity and ultra-high recoverable strain in cobalt nanowire: A molecular dynamics study, C. Ni and H. Ding and C. Li and L. T. Kong and X. J. Jin, SCRIPTA MATERIALIA, 68, 191-194 (2013). (DOI: 10.1016/j.scriptamat.2012.10.015) abstract

Interaction of voids and nano-ductility in single crystal silicon, Qunfeng Liu and Shengping Shen, COMPUTATIONAL MATERIALS SCIENCE, 67, 123-132 (2013). (DOI: 10.1016/j.commatsci.2012.08.039) abstract

A modified Tersoff potential for pure and hydrogenated diamond-like carbon, Z. D. Sha and P. S. Branicio and Q. X. Pei and V. Sorkin and Y. W. Zhang, COMPUTATIONAL MATERIALS SCIENCE, 67, 146-150 (2013). (DOI: 10.1016/j.commatsci.2012.08.042) abstract

Molecular dynamics study on buckling of single-wall carbon nanotube- based intramolecular junctions and influence factors, Ming Li and Zhan Kang and Peiying Yang and Xianhong Meng and Yanjun Lu, COMPUTATIONAL MATERIALS SCIENCE, 67, 390-396 (2013). (DOI: 10.1016/j.commatsci.2012.09.034) abstract

Structure, stability and defects of single layer hexagonal BN in comparison to graphene, G. J. Slotman and A. Fasolino, JOURNAL OF PHYSICS-CONDENSED MATTER, 25, 045009 (2013). (DOI: 10.1088/0953-8984/25/4/045009) abstract

Phase-field-crystal study of grain boundary premelting and shearing in bcc iron, Ari Adland and Alain Karma and Robert Spatschek and Dorel Buta and Mark Asta, PHYSICAL REVIEW B, 87, 024110 (2013). (DOI: 10.1103/PhysRevB.87.024110) abstract

Energy absorption ability of buckyball C-720 at low impact speed: a numerical study based on molecular dynamics, Jun Xu and Yibing Li and Yong Xiang and Xi Chen, NANOSCALE RESEARCH LETTERS, 8, 1-10 (2013). (DOI: 10.1186/1556-276X-8-54) abstract

Atomic diffusion behavior in Cu-Al explosive welding process, S. Y. Chen and Z. W. Wu and K. X. Liu and X. J. Li and N. Luo and G. X. Lu, JOURNAL OF APPLIED PHYSICS, 113, 044901 (2013). (DOI: 10.1063/1.4775788) abstract

Impacts of length and geometry deformation on thermal conductivity of graphene nanoribbons, ChenXi Yu and Gang Zhang, JOURNAL OF APPLIED PHYSICS, 113, 044306 (2013). (DOI: 10.1063/1.4788813) abstract

Atomistic simulation based prediction of the solvent effect on the molecular mobility and glass transition of poly (methyl methacrylate), Shawn Mishra and Sinan Keten, APPLIED PHYSICS LETTERS, 102, 041903 (2013). (DOI: 10.1063/1.4788744) abstract

Microstructure development during NiAl intermetallic synthesis in reactive Ni-Al nanolayers: Numerical investigations vs. TEM observations, O. Politano and F. Baras and A. S. Mukasyan and S. G. Vadchenko and A. S. Rogachev, SURFACE & COATINGS TECHNOLOGY, 215, 485-492 (2013). (DOI: 10.1016/j.surfcoat.2012.09.065) abstract

Graphene to fluorographene and fluorographane: a theoretical study, R. Paupitz and P. A. S. Autreto and S. B. Legoas and S. Goverapet Srinivasan and T. van Duin and D. S. Galvao, NANOTECHNOLOGY, 24, 035706 (2013). (DOI: 10.1088/0957-4484/24/3/035706) abstract

Tension-twisting dependent kinematics of chiral CNTs, B. Faria and N. Silvestre and J. N. Canongia Lopes, COMPOSITES SCIENCE AND TECHNOLOGY, 74, 211-220 (2013). (DOI: 10.1016/j.compscitech.2012.11.010) abstract

Scaled Effective Solvent Method for Predicting the Equilibrium Ensemble of Structures with Analysis of Thermodynamic Properties of Amorphous Polyethylene Glycol-Water Mixtures, Hyeyoung Shin and Tod A. Pascal and William A. Goddard III and Hyungjun Kim, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 916-927 (2013). (DOI: 10.1021/jp310422q) abstract

Atomistic Simulation of Orientation Dependence in Shock-Induced Initiation of Pentaerythritol Tetranitrate, Tzu-Ray Shan and Ryan R. Wixom and Ann E. Mattsson and Aidan P. Thompson, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 928-936 (2013). (DOI: 10.1021/jp310473h) abstract

Reactive Bond-Order Potential for Si-, C-, and H-Containing Materials, J. David Schall and Judith A. Harrison, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 1323-1334 (2013). (DOI: 10.1021/jp3074688) abstract

Phase coexistence for charged soft dumbbell and ionic soft sphere systems via molecular dynamics simulation, Heiko Braun and Reinhard Hentschke, PHYSICAL REVIEW E, 87, 012311 (2013). (DOI: 10.1103/PhysRevE.87.012311) abstract

Mechanical characterization of interfaces in epoxy-clay nanocomposites by molecular simulations, Y. Chen and J. Y. H. Chia and Z. C. Su and T. E. Tay and V. B. C. Tan, POLYMER, 54, 766-773 (2013). (DOI: 10.1016/j.polymer.2012.11.040) abstract

Analysis of structural changes during plastic deformations of amorphous polyethylene, Alejandro A. Pacheco and Romesh C. Batra, POLYMER, 54, 819-840 (2013). (DOI: 10.1016/j.polymer.2012.11.039) abstract

Buckling induced delamination of graphene composites through hybrid molecular modeling, Steven W. Cranford, APPLIED PHYSICS LETTERS, 102, 031902 (2013). (DOI: 10.1063/1.4788734) abstract

Mechanical properties of beta-Si3N4 thin layers in basal plane under tension: A molecular dynamics study, Xuefeng Lu and Meng Chen and Lei Fan and Chao Wang and Hongjie Wang and Guanjun Qiao, APPLIED PHYSICS LETTERS, 102, 031907 (2013). (DOI: 10.1063/1.4788692) abstract

Effect of grain boundaries on thermal transport in graphene, Andrey Y. Serov and Zhun-Yong Ong and Eric Pop, APPLIED PHYSICS LETTERS, 102, 033104 (2013). (DOI: 10.1063/1.4776667) abstract

Radiation effects and tolerance mechanism in beta-eucryptite, Badri Narayanan and Ivar E. Reimanis and Hanchen Huang and Cristian V. Ciobanu, JOURNAL OF APPLIED PHYSICS, 113, 033504 (2013). (DOI: 10.1063/1.4775838) abstract

Sensitivity of thermal conductivity of carbon nanotubes to defect concentrations and heat-treatment, Jungkyu Park and Michael F. P. Bifano and Vikas Prakash, JOURNAL OF APPLIED PHYSICS, 113, 034312 (2013). (DOI: 10.1063/1.4778477) abstract

Experimental and multiscale modeling of thermal conductivity and elastic properties of PLA/expanded graphite polymer nanocomposites, Bohayra Mortazavi and Fatima Hassouna and Abdelghani Laachachi and Ali Rajabpour and Said Ahzi and David Chapron and Valerie Toniazzo and David Ruch, THERMOCHIMICA ACTA, 552, 106-113 (2013). (DOI: 10.1016/j.tca.2012.11.017) abstract

How Electrostatics Influences Hydrodynamic Boundary Conditions: Poiseuille and Electro-osmostic Flows in Clay Nanopores, A. Botan and V. Marry and B. Rotenberg and P. Turq and B. Noetinger, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 978-985 (2013). (DOI: 10.1021/jp3092336) abstract

Atomistic modeling of carbon Cottrell atmospheres in bcc iron, R. G. A. Veiga and M. Perez and C. S. Becquart and C. Domain, JOURNAL OF PHYSICS-CONDENSED MATTER, 25, 025401 (2013). (DOI: 10.1088/0953-8984/25/2/025401) abstract

Molecular dynamics simulation of the diffusion of uranium species in clay pores, Liu Xiao-yu and Wang Lu-hua and Zheng Zhong and Kang Ming- liang and Li Chun and Liu Chun-li, JOURNAL OF HAZARDOUS MATERIALS, 244, 21-28 (2013). (DOI: 10.1016/j.jhazmat.2012.11.031) abstract

Oxide ion diffusion in Ba-doped LaInO3 perovskite: A molecular dynamics study, Dae-Seop Byeon and Seong-Min Jeong and Kuk-Jin Hwang and Mi- Young Yoon and Hae-Jin Hwang and Shin Kim and Hong-Lim Lee, JOURNAL OF POWER SOURCES, 222, 282-287 (2013). (DOI: 10.1016/j.jpowsour.2012.08.091) abstract

Reducing thermal transport in electrically conducting polymers: Effects of ordered mixing of polymer chains, Souvik Pal and Ganesh Balasubramanian and Ishwar K. Puri, APPLIED PHYSICS LETTERS, 102, 023109 (2013). (DOI: 10.1063/1.4776676) abstract

Modified embedded-atom method interatomic potential and interfacial thermal conductance of Si-Cu systems: A molecular dynamics study, Carolina Abs da Cruz and Patrice Chantrenne and Roberto Gomes de Aguiar Veiga and Michel Perez and Xavier Kleber, JOURNAL OF APPLIED PHYSICS, 113, 023710 (2013). (DOI: 10.1063/1.4773455) abstract

Mechanical properties and scaling laws of nanoporous gold, Xiao-Yu Sun and Guang-Kui Xu and Xiaoyan Li and Xi-Qiao Feng and Huajian Gao, JOURNAL OF APPLIED PHYSICS, 113, 023505 (2013). (DOI: 10.1063/1.4774246) abstract

Entangled triblock copolymer gel: Morphological and mechanical properties, Tanya L. Chantawansri and Timothy W. Sirk and Yelena R. Sliozberg, JOURNAL OF CHEMICAL PHYSICS, 138, 024908 (2013). (DOI: 10.1063/1.4774373) abstract

Solvent effect on phase transition of lyotropic rigid-chain liquid crystal polymer studied by dissipative particle dynamics, Tongyang Zhao and Xiaogong Wang, JOURNAL OF CHEMICAL PHYSICS, 138, 024910 (2013). (DOI: 10.1063/1.4774372) abstract

Calculating the Hydrodynamic Volume of Poly(ethylene oxylated) Single- Walled Carbon Nanotubes and Hydrophilic Carbon Clusters, Alfredo D. Bobadilla and Errol. L. G. Samuel and James M. Tour and Jorge M. Seminario, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 343-354 (2013). (DOI: 10.1021/jp305302y) abstract

Characterizing the Structure of Organic Molecules of Intrinsic Microporosity by Molecular Simulations and X-ray Scattering, Lauren J. Abbott and Amanda G. McDermott and Annalaura Del Regno and Rupert G. D. Taylor and C. Grazia Bezzu and Kadhum J. Msayib and Neil B. McKeown and Flor R. Siperstein and James Runt and Coray M. Colina, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 355-364 (2013). (DOI: 10.1021/jp308798u) abstract

Noble Gas Separation using PG-ESX (X=1, 2, 3) Nanoporous Two- Dimensional Polymers, Anna M. Brockway and Joshua Schrier, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 393-402 (2013). (DOI: 10.1021/jp3101865) abstract

Development and Optimization of a New Force Field for Flexible Aluminosilicates, Enabling Fast Molecular Dynamics Simulations on Parallel Architectures, Andrea Gabrieli and Marco Sant and Pierfranco Demontis and Giuseppe B. Suffritti, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 503-509 (2013). (DOI: 10.1021/jp311411b) abstract

Electronic and Field Emission Properties of Wrinkled Graphene, Yufeng Guo and Wanlin Guo, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 692-696 (2013). (DOI: 10.1021/jp3103063) abstract

Atomistic insights into solvation dynamics and conformational transformation in thermo-sensitive and non-thermo-sensitive oligomers, Sanket A. Deshmukh and Zheng Li and Ganesh Kamath and Kamlesh J. Suthar and Subramanian K. R. S. Sankaranarayanan and Derrick C. Mancini, POLYMER, 54, 210-222 (2013). (DOI: 10.1016/j.polymer.2012.11.009) abstract

Negative correlation between in-plane bonding strength and cross-plane thermal conductivity in a model layered material, Zhiyong Wei and Yunfei Chen and Chris Dames, APPLIED PHYSICS LETTERS, 102, 011901 (2013). (DOI: 10.1063/1.4773372) abstract

The morphologies of Lennard-Jones liquid encapsulated by carbon nanotubes, W. Q. Wu and H. Y. Chen and D. Y. Sun, PHYSICS LETTERS A, 377, 334-337 (2013). (DOI: 10.1016/j.physleta.2012.11.040) abstract

On the nature of hydrogen bonding between the phosphatidylcholine head group and water and dimethylsulfoxide, Aleksandra P. Dabkowska and M. Jayne Lawrence and Sylvia E. McLain and Christian D. Lorenz, CHEMICAL PHYSICS, 410, 31-36 (2013). (DOI: 10.1016/j.chemphys.2012.10.016) abstract

Plasticity in crystalline-amorphous core-shell Si nanowires controlled by native interface defects, Julien Guenole and Julien Godet and Sandrine Brochard, PHYSICAL REVIEW B, 87, 045201 (2013). (DOI: 10.1103/PhysRevB.87.045201) abstract

DIE FILLING PROCESS SIMULATION USING DISCRETE ELEMENT METHOD (DEM), D. S. Nasato and C. Goniva and B. Koenig and S. Pirker and C. Kloss, PARTICLE-BASED METHODS III: FUNDAMENTALS AND APPLICATIONS, 343-351 (2013). abstract

MOLECULAR-DYNAMICS SIMULATION OF CONTACT AND FORCE NETWORKS IN FRAGMENTED SEA ICE UNDER SHEAR DEFORMATION, Agnieszka Herman, PARTICLE- BASED METHODS III: FUNDAMENTALS AND APPLICATIONS, 659-669 (2013). abstract

UNCERTAINTY CLASSIFICATION AND VISUALIZATION OF MOLECULAR INTERFACES, Aaron Knoll and Maria K. Y. Chan and Kah Chun Lau and Bin Liu and Jeffrey Greeley and Larry Curtiss and Mark Hereld and Michael E. Papka, INTERNATIONAL JOURNAL FOR UNCERTAINTY QUANTIFICATION, 3, 157-169 (2013). (DOI: 10.1615/Int.J.UncertaintyQuantification.2012003950) abstract

A Reconfigurable Floating-Point FFT Architecture, Chenlu Wu and Wei Cao and Xuegong Zhou and Lingli Wang and Fang Wang and Baodi Yuan, 2013 IEEE 10TH INTERNATIONAL CONFERENCE ON ASIC (ASICON) (2013). abstract

On-Board Multi-GPU Molecular Dynamics, Marcos Novalbos and Jaime Gonzalez and Miguel Angel Otaduy and Alvaro Lopez-Medrano and Alberto Sanchez, EURO-PAR 2013 PARALLEL PROCESSING, 8097, 862-873 (2013). abstract

Computer Simulation of Self-Assembling Macromolecules, Giacomo Fiorin and Michael L. Klein and Russell DeVane and Wataru Shinoda, HIERARCHICAL MACROMOLECULAR STRUCTURES: 60 YEARS AFTER THE STAUDINGER NOBEL PRIZE II, 262, 93-107 (2013). (DOI: 10.1007/12_2013_262) abstract

Molecular Dynamics Study for Sintering Property Analysis of Ni-YSZ Cermet, K. Nakao and H. Kohno and T. Ishimoto and M. Koyama, SOLID OXIDE FUEL CELLS 13 (SOFC-XIII), 57, 1407-1413 (2013). (DOI: 10.1149/05701.1407ecst) abstract

Molecular Dynamics Simulation Studies of H Diffusion in SOFC Anode Using Reactive Force Field, Leton C. Saha and Kazuhide Nakao and Haruhiko Kohno and Takayoshi Ishimoto and Michihisa Koyama, SOLID OXIDE FUEL CELLS 13 (SOFC-XIII), 57, 2649-2654 (2013). (DOI: 10.1149/05701.2649ecst) abstract

Molecular Dynamics Study for Sintering Characteristics of Solid Oxide Fuel Cell Anode, K. Nakao and H. Kohno and T. Ishimoto and M. Koyama, MATERIALS DEGRADATION IN ENERGY SYSTEMS: CORROSION AND HYDROGEN-MATERIAL INTERACTIONS, 50, 1-9 (2013). (DOI: 10.1149/05030.0001ecst) abstract

Self-heating of Nano-Scale SOI MOSFETs: TCAD and Molecular Dynamics Simulations, Alex Burenkov and Viktor Belko and Juergen Lorenz, 2013 19TH INTERNATIONAL WORKSHOP ON THERMAL INVESTIGATIONS OF ICS AND SYSTEMS (THERMINIC), 305-308 (2013). abstract

Atomistic Study of Welding of Carbon Nanotube onto Metallic Substrates, Xiaohui Song and Mingxiang Chen and Zhiyin Gan, 2013 IEEE 63RD ELECTRONIC COMPONENTS AND TECHNOLOGY CONFERENCE (ECTC), 2259-2263 (2013). abstract

General discussion, Professor Molinero and Professor Tanaka and Professor Chandler and Dr Limmer and Professor Wynne and Professor Angell and Dr Soper and Dr Palmer and Professor Mallamace and Professor Caupin and Professor Evans and Professor Anisimov and Professor Meuwly and Professor Barrat and Professor Ben-Amotz and Professor Wang and Wexler, FARADAY DISCUSSIONS, 167, 109-143 (2013). (DOI: 10.1039/c3fd90036c) abstract

Exploring the behaviour of the hydrated excess proton at hydrophobic interfaces, Revati Kumar and Chris Knight and Gregory A. Voth, FARADAY DISCUSSIONS, 167, 263-278 (2013). (DOI: 10.1039/c3fd00087g) abstract

Low-density liquid water is the mother of ice: on the relation between mesostructure, thermodynamics and ice crystallization in solutions, Griffin Bullock and Valeria Molinero, FARADAY DISCUSSIONS, 167, 371-388 (2013). (DOI: 10.1039/c3fd00085k) abstract

Molecular Dynamics Simulation of Fracture Strength and Morphology of Defective Graphene, Mingchao Wang and Cheng Yan and Dilini Galpaya and Zheng Bo Lai and Lin Ma and Ning Hu and Qiang Yuan and Ruixiang Bai and Limin Zhou, JOURNAL OF NANO RESEARCH, 25, 181-187 (2013). (DOI: 10.4028/www.scientific.net/JNanoR.25.181) abstract

Quantitative Composition Evaluation from HAADF-STEM in GeSi/Si Heterostructures, M. Tewes and F. F. Krause and K. Mueller and P. Potapov and M. Schowalter and T. Mehrtens and A. Rosenauer, 18TH MICROSCOPY OF SEMICONDUCTING MATERIALS CONFERENCE (MSM XVIII), 471, UNSP 012011 (2013). (DOI: 10.1088/1742-6596/471/1/012011) abstract

Molecular Dynamics Simulations of Sliding Friction of Rigid Sphere with Single Crystal Copper Surface, XiaoJing Yang and XiaoJiang Yang, ADVANCED RESEARCH ON MECHANICAL ENGINEERING, INDUSTRY AND MANUFACTURING ENGINEERING III, 345, 167-171 (2013). (DOI: 10.4028/www.scientific.net/AMM.345.167) abstract

Homogenous mixing of ionic liquids: molecular dynamics simulations, Rajdeep Singh Payal and Sundaram Balasubramanian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 21077-21083 (2013). (DOI: 10.1039/c3cp53492h) abstract

Significant reduction of thermal conductivity in silicon nanowires by shell doping, Yongchun Wang and Baohua Li and Guofeng Xie, RSC ADVANCES, 3, 26074-26079 (2013). (DOI: 10.1039/c3ra45113e) abstract

Probing the structure of PEGylated-lipid assemblies by coarse-grained molecular dynamics, Wataru Shinoda and Dennis E. Discher and Michael L. Klein and Sharon M. Loverde, SOFT MATTER, 9, 11549-11556 (2013). (DOI: 10.1039/c3sm52290c) abstract

Molecular Dynamics Simulation of Cluster Formation in Femtosecond Laser Ablation, Daiki Hatomi and Naofumi Ohnishi and Masaharu Nishikino, X-RAY LASERS AND COHERENT X-RAY SOURCES: DEVELOPMENT AND APPLICATIONS X, 8849, 884918 (2013). (DOI: 10.1117/12.2024655) abstract

Analysis of Pd-Ni Nanobelts Melting Process Using Molecular Dynamics Simulation, Chen Gang and Zhang Peng and Liu HongWei, JOURNAL OF NANOMATERIALS, 486527 (2013). (DOI: 10.1155/2013/486527) abstract

Rough contact is not always bad for interfacial energy coupling, Jingchao Zhang and Yongchun Wang and Xinwei Wang, NANOSCALE, 5, 11598-11603 (2013). (DOI: 10.1039/c3nr03913g) abstract

Mechanics and molecular filtration performance of graphyne nanoweb membranes for selective water purification, Shangchao Lin and Markus J. Buehler, NANOSCALE, 5, 11801-11807 (2013). (DOI: 10.1039/c3nr03241h) abstract

Common Force Field Thermodynamics of Cholesterol, Francesco Giangreco and Eiji Yamamoto and Yoshinori Hirano and Milan Hodoscek and Volker Knecht and Matteo di Giosia and Matteo Calvaresi and Francesco Zerbetto and Kenji Yasuoka and Tetsu Narumi and Masato Yasui and Siegfried Hoefinger, SCIENTIFIC WORLD JOURNAL, 207287 (2013). (DOI: 10.1155/2013/207287) abstract

Structure, properties and formation of PuCrO3 and PuAlO3 of relevance to doped nuclear fuels, Michele L. Fullarton and Meng J. Qin and Marc Robinson and Nigel A. Marks and Daniel J. M. King and Eugenia Y. Kuo and Gregory R. Lumpkin and Simon C. Middleburgh, JOURNAL OF MATERIALS CHEMISTRY A, 1, 14633-14640 (2013). (DOI: 10.1039/c3ta12782f) abstract

Relative contributions of quantum and double layer capacitance to the supercapacitor performance of carbon nanotubes in an ionic liquid, Alexander J. Pak and Eunsu Paekw and Gyeong S. Hwang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 19741-19747 (2013). (DOI: 10.1039/c3cp52590b) abstract

Simulated swelling during low-temperature N-2 adsorption in polymers of intrinsic microporosity, Kyle E. Hart and Jeffrey M. Springmeier and Neil B. McKeown and Coray M. Colina, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 20161-20169 (2013). (DOI: 10.1039/c3cp53402b) abstract

Change in morphology of fuel cell membranes under shearing, Noureddine Metatla and Samuel Palato and Armand Soldera, SOFT MATTER, 9, 11093-11097 (2013). (DOI: 10.1039/c3sm52247d) abstract

Dynamical aspects of the unzipping of multiwalled boron nitride nanotubes, E. Perim and P. A. S. Autreto and R. Paupitz and D. S. Galvao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 19147-19150 (2013). (DOI: 10.1039/c3cp52701h) abstract

Strain effects on oxygen transport in tetragonal zirconium dioxide, Xian-Ming Bai and Yongfeng Zhang and Michael R. Tonks, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 19438-19449 (2013). (DOI: 10.1039/c3cp53562b) abstract

Novel ionic lubricants for amorphous carbon surfaces: molecular modeling of the structure and friction, Ana C. F. Mendonca and Yu. D. Fomin and Patrice Malfreyt and Agilio A. H. Padua, SOFT MATTER, 9, 10606-10616 (2013). (DOI: 10.1039/c3sm51689j) abstract

Microstructure and intercalation dynamics of polymer chains in layered sheets, Yangyang Gao and Jun Liu and Jianxiang Shen and Dapeng Cao and Liqun Zhang, RSC ADVANCES, 3, 21655-21665 (2013). (DOI: 10.1039/c3ra43863e) abstract

Thermal Transport in Graphene-Polymer Nanocomposites, Mingchao Wang and Dilini Galpaya and Zheng Bo Lai and Yanan Xu and Cheng Yan, FOURTH INTERNATIONAL CONFERENCE ON SMART MATERIALS AND NANOTECHNOLOGY IN ENGINEERING, 8793, 87931O (2013). (DOI: 10.1117/12.2026748) abstract

Dynamics of micelle-nanoparticle systems undergoing shear: a coarse- grained molecular dynamics approach, Bryan A. Rolfe and Jaehun Chun and Yong Lak Joo, SOFT MATTER, 9, 10294-10305 (2013). (DOI: 10.1039/c3sm52194j) abstract

Formation of single-walled bimetallic coinage alloy nanotubes in confined carbon nanotubes: molecular dynamics simulations, Yang Han and Jian Zhou and Jinming Dong and Kawazoe Yoshiyuki, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 17171-17178 (2013). (DOI: 10.1039/c3cp52847b) abstract

New insights into the dynamics and morphology of P3HT:PCBM active layers in bulk heterojunctions, Jan-Michael Y. Carrillo and Rajeev Kumar and Monojoy Goswami and Bobby G. Sumpter and W. Michael Brown, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 17873-17882 (2013). (DOI: 10.1039/c3cp53271b) abstract

Rotational motion of a single water molecule in a buckyball, A. Barati Farimani and Yanbin Wu and N. R. Aluru, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 17993-18000 (2013). (DOI: 10.1039/c3cp53277a) abstract

Evaluation of Inter- and Intra-node Data Transfer Efficiencies between GPU Devices and their Impact on Scalable Applications, Antonio J. Pena and Sadaf R. Alam, PROCEEDINGS OF THE 2013 13TH IEEE/ACM INTERNATIONAL SYMPOSIUM ON CLUSTER, CLOUD AND GRID COMPUTING (CCGRID 2013), 144-151 (2013). (DOI: 10.1109/CCGrid.2013.15) abstract

Simulations of shear-induced morphological transitions in block copolymers, Arash Nikoubashman and Richard A. Register and Athanassios Z. Panagiotopoulos, SOFT MATTER, 9, 9960-9971 (2013). (DOI: 10.1039/c3sm51759d) abstract

Shear-thinning and isotropic-lamellar-columnar transition in a model for living polymers, K. R. Prathyusha and Abhijit P. Deshpande and Mohamed Laradji and P. B. Sunil Kumar, SOFT MATTER, 9, 9983-9990 (2013). (DOI: 10.1039/c3sm51715b) abstract

Self-assembly on a cylinder: a model system for understanding the constraint of commensurability, D. A. Wood and C. D. Santangelo and A. D. Dinsmore, SOFT MATTER, 9, 10016-10024 (2013). (DOI: 10.1039/c3sm51735g) abstract

Insights into CO2/N-2 separation through nanoporous graphene from molecular dynamics, Hongjun Liu and Sheng Dai and De-en Jiang, NANOSCALE, 5, 9984-9987 (2013). (DOI: 10.1039/c3nr02852f) abstract

The collapse of an elastic tube induced by encapsulated liquid droplets, Wenqian Wu and Yang Yang and Qinghong Yuan and Deyan Sun, SOFT MATTER, 9, 9774-9779 (2013). (DOI: 10.1039/c3sm51248g) abstract

Design principles for microporous organic solids from predictive computational screening, Lauren J. Abbott and Neil B. McKeown and Coray M. Colina, JOURNAL OF MATERIALS CHEMISTRY A, 1, 11950-11960 (2013). (DOI: 10.1039/c3ta12442h) abstract

Does decreasing ion-ion association improve cation mobility in single ion conductors?, Kan-Ju Lin and Janna K. Maranas, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 16143-16151 (2013). (DOI: 10.1039/c3cp51661j) abstract

The effect of oxygen vacancies on water wettability of a ZnO surface, Han Hu and Hai-Feng Ji and Ying Sun, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 16557-16565 (2013). (DOI: 10.1039/c3cp51848e) abstract

Reactive Potentials for Advanced Atomistic Simulations, Tao Liang and Yun Kyung Shin and Yu-Ting Cheng and Dundar E. Yilmaz and Karthik Guda Vishnu and Osvalds Verners and Chenyu Zou and Simon R. Phillpot and Susan B. Sinnott and Adri C. T. van Duin, ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 43, 43, 109-129 (2013). (DOI: 10.1146/annurev- matsci-071312-121610) abstract

Assembling colloidal clusters using crystalline templates and reprogrammable DNA interactions, James T. McGinley and Ian Jenkins and Talid Sinno and John C. Crocker, SOFT MATTER, 9, 9119-9128 (2013). (DOI: 10.1039/c3sm50950h) abstract

THE WEAR CHARACTERISTICS OF GRAPHENE AS AN ATOMICALLY-THIN PROTECTIVE COATING, Emil Sandoz-Rosado and Elon J. Terrell, PROCEEDINGS OF THE ASME/STLE INTERNATIONAL JOINT TRIBOLOGY CONFERENCE, IJTC 2012, 21-23 (2013). abstract

MOLECULAR DYNAMICS SIMULATION OF A RIGID SPHERE INDENTING A COPPER SUBSTRATE, Ding Jia and Longqiu Li and Andrey Ovcharenko and Wenping Song and Guangyu Zhang, PROCEEDINGS OF THE ASME/STLE INTERNATIONAL JOINT TRIBOLOGY CONFERENCE, IJTC 2012, 293-295 (2013). abstract

HASH-BASED ALGORITHMS FOR DISCRETIZED DATA, Rachel N. Robey and David Nicholaeff and Robert W. Robey, SIAM JOURNAL ON SCIENTIFIC COMPUTING, 35, C346-C368 (2013). (DOI: 10.1137/120873686) abstract

Collapsing nanoparticle-laden nanotubes, Joseph A. Napoli and Andela Saric and Angelo Cacciuto, SOFT MATTER, 9, 8881-8886 (2013). (DOI: 10.1039/c3sm51495a) abstract

Determination of performance characteristics of scientific applications on IBM Blue Gene/Q, C. Evangelinos and R. E. Walkup and V. Sachdeva and K. E. Jordan and H. Gahvari and I. -H. Chung and M. P. Perrone and L. Lu and L. -K. Liu and K. Magerlein, IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 57, 9 (2013). (DOI: 10.1147/JRD.2012.2229901) abstract

Molecular Dynamics Simulation of Fracture Strength and Morphology of Defective Graphene, Mingchao Wang and Cheng Yan and Dilini Galpaya and Zheng Bo Lai and Lin Ma and Ning Hu and Qiang Yuan and Ruixiang Bai and Limin Zhou, JOURNAL OF NANO RESEARCH, 23, 43-49 (2013). (DOI: 10.4028/www.scientific.net/JNanoR.23.43) abstract

Numerical investigation into the nanostructure and mechanical properties of amorphous SiBCN ceramics, Ningbo Liao and Wei Xue and Hongming Zhou and Miao Zhang, RSC ADVANCES, 3, 14458-14465 (2013). (DOI: 10.1039/c3ra40355f) abstract

Multiscale modelling and numerical simulation of rechargeable lithium ion batteries: concepts, methods and challenges, Alejandro A. Franco, RSC ADVANCES, 3, 13027-13058 (2013). (DOI: 10.1039/c3ra23502e) abstract

Enhanced oil droplet detachment from solid surfaces in charged nanoparticle suspensions, Feng-Chao Wang and Heng-An Wu, SOFT MATTER, 9, 7974-7980 (2013). (DOI: 10.1039/c3sm51425k) abstract

Chirality inversions in self-assembly of fibrillar superstructures: a computational study, Magdalena Gruziel and Wojciech Dzwolak and Piotr Szymczak, SOFT MATTER, 9, 8005-8013 (2013). (DOI: 10.1039/c3sm27961h) abstract

The role of non-stoichiometric defects in radiation damage evolution of SrTiO3, Jonghan Won and Louis J. Vernon and Aylin Karakuscu and Robert M. Dickerson and Marco Cologna and Rishi Raj and Yongqiang Wang and Seung Jo Yoo and Seok-Hoon Lee and Amit Misra and Blas P. Uberuaga, JOURNAL OF MATERIALS CHEMISTRY A, 1, 9235-9245 (2013). (DOI: 10.1039/c3ta11046j) abstract

Study on the mechanical properties of carbon nanocones using molecular dynamics simulation, Li Ming-Lin and Lin Fan and Chen Yue, ACTA PHYSICA SINICA, 62, 016102 (2013). (DOI: 10.7498/aps.62.016102) abstract

Shear deformations in calcium silicate hydrates, Hegoi Manzano and Enrico Masoero and Inigo Lopez-Arbeloa and Hamlin M. Jennings, SOFT MATTER, 9, 7333-7341 (2013). (DOI: 10.1039/c3sm50442e) abstract

The application of molecular dynamics to fitting EXAFS data, Stephen W. T. Price and Nicholas Zonias and Chris-Kriton Skylaris and Andrea E. Russell and Bruce Ravel, 15TH INTERNATIONAL CONFERENCE ON X-RAY ABSORPTION FINE STRUCTURE (XAFS15), 430, UNSP 012009 (2013). (DOI: 10.1088/1742-6596/430/1/012009) abstract

Path aggregation techniques for EXAFS visualization and analysis, Bruce Ravel, 15TH INTERNATIONAL CONFERENCE ON X-RAY ABSORPTION FINE STRUCTURE (XAFS15), 430, UNSP 012006 (2013). (DOI: 10.1088/1742-6596/430/1/012006) abstract

Molecular Dynamics Study of Thermal Expansion and Isothermal Compressibility of Strontium Titanate and Barium Zirconate, Wen Fong Goh and Sohail Aziz Khan and Tiem Leong Yoon, 2012 NATIONAL PHYSICS CONFERENCE (PERFIK 2012), 1528, 379-383 (2013). (DOI: 10.1063/1.4803630) abstract

Predictive and distributed routing balancing, an application-aware approach, Carlos Nunez Castillo and Diego Lugones and Daniel Franco and Emilio Luque and Martin Collier, 2013 INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE, 18, 179-188 (2013). (DOI: 10.1016/j.procs.2013.05.181) abstract

Numerical modeling of force and contact networks in fragmented sea ice, Agnieszka Herman, ANNALS OF GLACIOLOGY, 54, 114-120 (2013). (DOI: 10.3189/2013AoG62A055) abstract

Molecular Dynamics Simulation of Nanoscale Sliding Friction Process between Sphere and Plane, Xiaojing Yang and Shengpeng Zhan and Yilin Chi, MATERIALS, MECHANICAL ENGINEERING AND MANUFACTURE, PTS 1-3, 268-270, 1134-1142 (2013). (DOI: 10.4028/www.scientific.net/AMM.268-270.1134) abstract

Molecular Dynamics Simulation of Nanoscale Contact Process of Plane on Plane, Xiaojing Yang and Xiaojiang Yang, NANOTECHNOLOGY AND PRECISION ENGINEERING, PTS 1 AND 2, 662, 122-126 (2013). (DOI: 10.4028/www.scientific.net/AMR.662.122) abstract

Multiscale Modelling of Pharmaceutical Powders: Macroscopic Behaviour Prediction, Jonathan Loh and William Ketterhagen and James Elliott, POWDERS AND GRAINS 2013, 1542, 161-164 (2013). (DOI: 10.1063/1.4811892) abstract

A Parallel Version of the Contact Dynamics Method, Z. Shojaaee and M. R. Shaebani and L. Brendel and J. Toeroek and D. E. Wolf, POWDERS AND GRAINS 2013, 1542, 165-168 (2013). (DOI: 10.1063/1.4811893) abstract

Challenges of Simulating Undrained Tests Using the Constant Volume Method in DEM, Kevin J. Hanley and Xin Huang and Catherine O'Sullivan and Fiona Kwok, POWDERS AND GRAINS 2013, 1542, 277-280 (2013). (DOI: 10.1063/1.4811921) abstract

Local Elastic Fields in Granular Solids, J. Boberski and L. Brendel and D. E. Wolf, POWDERS AND GRAINS 2013, 1542, 433-436 (2013). (DOI: 10.1063/1.4811960) abstract

Evolution of the Contact Distribution in Sheared 2D Granular Packings, Jens Boberski and M. Reza Shaebani and Dietrich E. Wolf, POWDERS AND GRAINS 2013, 1542, 523-526 (2013). (DOI: 10.1063/1.4811983) abstract

Simulation of Current-Activated Pressure-Assisted Densification, Sebastian Angst and Gabi Schierning and Dietrich E. Wolf, POWDERS AND GRAINS 2013, 1542, 593-596 (2013). (DOI: 10.1063/1.4812001) abstract

How stable are amphiphilic dendrimers at the liquid-liquid interface?, D. L. Cheung and P. Carbone, SOFT MATTER, 9, 6841-6850 (2013). (DOI: 10.1039/c2sm27246f) abstract

Hybrid gelation processes in enzymatically gelled gelatin: impact on nanostructure, macroscopic properties and cellular response, Franziska Bode and Marcelo Alves da Silva and Paul Smith and Christian D. Lorenz and Seth McCullen and Molly M. Stevens and Cecile A. Dreiss, SOFT MATTER, 9, 6986-6999 (2013). (DOI: 10.1039/c3sm00125c) abstract

Screening metal-organic frameworks for selective noble gas adsorption in air: effect of pore size and framework topology, Marie V. Parkes and Chad L. Staiger and John J. Perry and Mark D. Allendorf and Jeffery A. Greathouse, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 9093-9106 (2013). (DOI: 10.1039/c3cp50774b) abstract

Atomic insight into copper nanostructures nucleation on bending graphene, Yezeng He and Hui Li and Yunfang Li and Kun Zhang and Yanyan Jiang and Xiufang Bian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 9163-9169 (2013). (DOI: 10.1039/c3cp50876e) abstract

Diffusivities, viscosities, and conductivities of solvent-free ionically grafted nanoparticles, Bingbing Hong and Athanassios Z. Panagiotopoulos, SOFT MATTER, 9, 6091-6102 (2013). (DOI: 10.1039/c3sm50832c) abstract

Elasticity of flexible polymers under cylindrical confinement: appreciating the blob scaling regime in computer simulations, Juin Kim and Chanil Jeon and Hawoong Jeong and Youngkyun Jung and Bae-Yeun Ha, SOFT MATTER, 9, 6142-6150 (2013). (DOI: 10.1039/c3sm50742d) abstract

A COARSE-GRAINED ATOMISTIC METHOD FOR 3D DYNAMIC FRACTURE SIMULATION, Qian Deng and Youping Chen, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 11, 227-237 (2013). abstract

Mechanics of rolling of nanoribbon on tube and sphere, Qifang Yin and Xinghua Shi, NANOSCALE, 5, 5450-5455 (2013). (DOI: 10.1039/c3nr00489a) abstract

The Physics of Nucleated Droplets in Large-Scale MD Lennard-Jones Simulations, Raymond Angelil and Juerg Diemand and Kyoko K. Tanaka and Hidekazu Tanaka, NUCLEATION AND ATMOSPHERIC AEROSOLS, 1527, 23-26 (2013). (DOI: 10.1063/1.4803195) abstract

Large-scale Molecular Dynamics Modeling of a-SiO2, Ningbo Liao, PROGRESS IN MATERIALS AND PROCESSES, PTS 1-3, 602-604, 751-754 (2013). (DOI: 10.4028/www.scientific.net/AMR.602-604.751) abstract

Grain boundaries orientation effects on tensile mechanics of polycrystalline graphene, Young I. Jhon and Pil Seung Chung and Robert Smith and Kyung S. Min and Geun Y. Yeom and Myung S. Jhon, RSC ADVANCES, 3, 9897-9903 (2013). (DOI: 10.1039/c3ra41476k) abstract

Pinning and depinning mechanism of the contact line during evaporation of nano-droplets sessile on textured surfaces, Feng-Chao Wang and Heng- An Wu, SOFT MATTER, 9, 5703-5709 (2013). (DOI: 10.1039/c3sm50530h) abstract

Mesoscopic simulations for the molecular and network structure of a thermoset polymer, Gokhan Kacar and Elias A. J. F. Peters and Gijsbertus de With, SOFT MATTER, 9, 5785-5793 (2013). (DOI: 10.1039/c3sm50304f) abstract

Effective pair potentials between nanoparticles induced by single monomers and polymer chains, Xue-Zheng Cao and Holger Merlitz and Chen- Xu Wu and S. A. Egorov and Jens-Uwe Sommer, SOFT MATTER, 9, 5916-5926 (2013). (DOI: 10.1039/c3sm50495f) abstract

Optimized thermoelectric performance of Bi2Te3 nanowires, H. Y. Lv and H. J. Liu and J. Shi and X. F. Tang and C. Uher, JOURNAL OF MATERIALS CHEMISTRY A, 1, 6831-6838 (2013). (DOI: 10.1039/c3ta10804j) abstract

Size Dependent Mechanical Properties of Graphene Nanoribbons: Molecular Dynamics Simulation, Y. J. Sun and F. Ma and K. W. Xu, MATERIALS PERFORMANCE, MODELING AND SIMULATION, 749, 456-460 (2013). (DOI: 10.4028/www.scientific.net/MSF.749.456) abstract

Self-assembly in casting solutions of block copolymer membranes, Debora Salomon Marques and Ulla Vainio and Nicolas Moreno Chaparro and Victor Manuel Calo and Ali Reza Bezahd and Jed W. Pitera and Klaus- Viktor Peinemann and Suzana P. Nunes, SOFT MATTER, 9, 5557-5564 (2013). (DOI: 10.1039/c3sm27475f) abstract

Activation of Slip Systems and Shape Changes during Deformation of Single Crystal Copper: A Molecular Dynamics Study, S. Rawat and V. M. Chavan and M. Warrier and S. Chaturvedi and S. Sharma and R. J. Patel, SOLID STATE PHYSICS, VOL 57, 1512, 84-85 (2013). (DOI: 10.1063/1.4790922) abstract

Quantum and Classical Molecular Dynamics Simulations of Liquid Methane, Y. Pathania and P. K. Ahluwalia, SOLID STATE PHYSICS, VOL 57, 1512, 570-571 (2013). (DOI: 10.1063/1.4791165) abstract

Molecular Dynamics Simulation of He Diffusion in FeCr Alloy, A. Abhishek and M. Warrier and E. Rajendra Kumar, SOLID STATE PHYSICS, VOL 57, 1512, 858-859 (2013). (DOI: 10.1063/1.4791309) abstract

Polyelectrolyte adsorption on an oppositely charged spherical polyelectrolyte brush, Qianqian Cao and Michael Bachmann, SOFT MATTER, 9, 5087-5098 (2013). (DOI: 10.1039/c3sm50754h) abstract

Probing micro-solvation in "numbers": the case of neutral dipeptides in water, Panteleimon G. Takis and Konstantinos D. Papavasileiou and Loukas D. Peristeras and Vasilios S. Melissas and Anastassios N. Troganis, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 7354-7362 (2013). (DOI: 10.1039/c3cp44606a) abstract

Self-assembly of spherical Janus particles in electrolytes, Mahdy Malekzadeh Moghani and Bamin Khomami, SOFT MATTER, 9, 4815-4821 (2013). (DOI: 10.1039/c3sm27345h) abstract

Recent successes in coarse-grained modeling of DNA, Davit A. Potoyan and Alexey Savelyev and Garegin A. Papoian, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 3, 69-83 (2013). (DOI: 10.1002/wcms.1114) abstract

Interatomic potentials for simulation of He bubble formation in W, N. Juslin and B. D. Wirth, JOURNAL OF NUCLEAR MATERIALS, 432, 61-66 (2013). (DOI: 10.1016/j.jnucmat.2012.07.023) abstract

Atomistic simulations of highly conductive molecular transport junctions under realistic conditions, William R. French and Christopher R. Iacovella and Ivan Rungger and Amaury Melo Souza and Stefano Sanvito and Peter T. Cummings, NANOSCALE, 5, 3654-3659 (2013). (DOI: 10.1039/c3nr00459g) abstract

ReaxFF molecular dynamics simulations of non-catalytic pyrolysis of triglyceride at high temperatures, Zhiqiang Zhang and Kefeng Yan and Jilong Zhang, RSC ADVANCES, 3, 6401-6407 (2013). (DOI: 10.1039/c3ra22902e) abstract

IMPACT-INDUCED BENDING RESPONSE OF SINGLE CRYSTAL AND FIVE-FOLD TWINNED NANOWIRES, Shan Jiang and Zhen Chen and Hongwu Zhang and Yonggang Zheng and Hao Li, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 11, 1-16 (2013). abstract

BUCKLING PROPERTIES OF PRE-STRESSED MULTI-WALLED CARBON NANOTUBES, Ming D. Ma and Luming Shen and Lifeng Wang and Quanshui Zheng, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 11, 17-26 (2013). abstract

Atomistic characterization of a modeled binary ordered alloy solid- liquid interface, Zheng Xiao-Qing and Yang Yang and Sun De-Yan, ACTA PHYSICA SINICA, 62, 017101 (2013). (DOI: 10.7498/aps.62.017101) abstract

Investigation of the nanomechanical properties of beta-Si3N4 nanowires under three-point bending via molecular dynamics simulation, Xuefeng Lu and Hongjie Wang and Meng Chen and Lei Fan and Chao Wang and Shuhai Jia, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 6175-6178 (2013). (DOI: 10.1039/c3cp50372k) abstract

Anomalous diffusion in polymer monolayers, A. N. Semenov and H. Meyer, SOFT MATTER, 9, 4249-4272 (2013). (DOI: 10.1039/c3sm27839e) abstract

Plastic deformation clusters with high kinetic energy in metallic glass, W. D. Liu and H. H. Ruan and L. C. Zhang, ADVANCES IN ENGINEERING PLASTICITY XI, 535-536, 152-155 (2013). (DOI: 10.4028/www.scientific.net/KEM.535-536.152) abstract

The Effect of Interatomic Potentials on the Onset of Plasticity in the Molecular Dynamics (MD) Simulation of Nanometric Machining, Akinjide Oluwajobi and Xun Chen, ADVANCES IN ENGINEERING PLASTICITY XI, 535-536, 330-333 (2013). (DOI: 10.4028/www.scientific.net/KEM.535-536.330) abstract

Statistical mechanics as guidance for particle-based computational methods, Ignacio G. Tejada and Rafael Jimenez, ENGINEERING COMPUTATIONS, 30, 301-316 (2013). (DOI: 10.1108/02644401311304908) abstract

Effects of backbone rigidity on the local structure and dynamics in polymer melts and glasses, Rajeev Kumar and Monojoy Goswami and Bobby G. Sumpter and Vladimir N. Novikov and Alexei P. Sokolov, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 4604-4609 (2013). (DOI: 10.1039/c3cp43737j) abstract

Nanocasting of hierarchical nanostructured porous carbon in molecular dynamics simulation, Kisung Chae and Yunfeng Shi and Liping Huang, JOURNAL OF MATERIALS CHEMISTRY A, 1, 3886-3894 (2013). (DOI: 10.1039/c2ta00777k) abstract

Dynamic templating: a large area processing route for the assembly of periodic arrays of sub-micrometer and nanoscale structures, Pouyan Farzinpour and Aarthi Sundar and Kyle D. Gilroy and Zachary E. Eskin and Robert A. Hughes and Svetlana Neretina, NANOSCALE, 5, 1929-1938 (2013). (DOI: 10.1039/c3nr33992k) abstract

Filling a nanoporous substrate by dewetting of thin films, D. Schebarchov and B. Lefevre and W. R. C. Somerville and S. C. Hendy, NANOSCALE, 5, 1949-1954 (2013). (DOI: 10.1039/c3nr32649g) abstract

Coarse-grained simulations of the solution-phase self-assembly of poly(3-hexylthiophene) nanostructures, Kyra N. Schwarz and Tak W. Kee and David M. Huang, NANOSCALE, 5, 2017-2027 (2013). (DOI: 10.1039/c3nr33324h) abstract

Growth of single-walled gold nanotubes confined in carbon nanotubes, studied by molecular dynamics simulations, Yang Han and Ting Hu and Jinming Dong, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 47, 122-127 (2013). (DOI: 10.1016/j.physe.2012.10.025) abstract

Atomistic simulation of temperature dependent thermal transport across nanoconfined liquid, A. K. M. M. Morshed and Titan C. Paul and Jamil A. Khan, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 47, 246-251 (2013). (DOI: 10.1016/j.physe.2012.10.036) abstract

Vibrational Coupling and Kapitza Resistance at a Solid-Liquid Interface, Song Ge and Min Chen, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 34, 64-77 (2013). (DOI: 10.1007/s10765-012-1362-2) abstract

Functionalization of molecular glasses: effect on the glass transition temperature, Andre Plante and Samuel Palato and Olivier Lebel and Armand Soldera, JOURNAL OF MATERIALS CHEMISTRY C, 1, 1037-1042 (2013). (DOI: 10.1039/c2tc00467d) abstract

A molecular dynamics study of poly(N-isopropylacrylamide) endgrafted on a model cylindrical pore surface, Mohammad Alaghemandi and Eckhard Spohr, RSC ADVANCES, 3, 3638-3647 (2013). (DOI: 10.1039/c3ra22266g) abstract

Static and dynamic properties of grafted ring polymer: Molecular dynamics simulation, He Su-Zhen and Holger Merlitz and Su Chan-Fei and Wu Chen-Xu, CHINESE PHYSICS B, 22, 016101 (2013). (DOI: 10.1088/1674-1056/22/1/016101) abstract

Effect of grain boundary sliding on the toughness of ultrafine grain structure steel: A molecular dynamics simulation study, Xie Hong-Xian and Liu Bo and Yin Fu-Xing and Yu Tao, CHINESE PHYSICS B, 22, 010204 (2013). (DOI: 10.1088/1674-1056/22/1/010204) abstract

Defect-activated self-assembly of multilayered graphene paper: a mechanically robust architecture with high strength, Lanqing Xu and Ning Wei and Xinmiao Xu and Zheyong Fan and Yongping Zheng, JOURNAL OF MATERIALS CHEMISTRY A, 1, 2002-2010 (2013). (DOI: 10.1039/c2ta00176d) abstract

Atomistic simulation of the mechanical behaviors of co-continuous Cu/SiC nanocomposites, Zhenyu Yang and Zixing Lu, COMPOSITES PART B-ENGINEERING, 44, 453-457 (2013). (DOI: 10.1016/j.compositesb.2012.04.010) abstract

A Case Study of Truncated Electrostatics for Simulation of Polyelectrolyte Brushes on GPU Accelerators, Trung Dac Nguyen and Jan- Michael Y. Carrillo and Andrey V. Dobrynin and W. Michael Brown, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 73-83 (2013). (DOI: 10.1021/ct300718x) abstract

Reactive molecular dynamics simulations of the initial stage of brown coal oxidation at high temperatures, Guochao Yan and Zhiqiang Zhang and Kefeng Yan, MOLECULAR PHYSICS, 111, 147-156 (2013). (DOI: 10.1080/00268976.2012.708443) abstract

How graphene crumples are stabilized?, Cheng Chang and Zhigong Song and Jiao Lin and Zhiping Xu, RSC ADVANCES, 3, 2720-2726 (2013). (DOI: 10.1039/c2ra21563b) abstract

Physical properties of mixed bilayers containing lamellar and nonlamellar lipids: insights from coarse-grain molecular dynamics simulations, Mario Orsi and Jonathan W. Essex, FARADAY DISCUSSIONS, 161, 249-272 (2013). (DOI: 10.1039/c2fd20110k) abstract

Molecular dynamics simulation of tensile behavior of diffusion bonded Ni/Al nanowires, Zhenjiang Hu and Junjie Zhang and Yongda Yan and Jiuchun Yan and Tao Sun, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 27, 43-46 (2013). (DOI: 10.1007/s12206-012-1231-8) abstract

Probing Conformational Changes of Ubiquitin by Host-Guest Chemistry Using Electrospray Ionization Mass Spectrometry, Jong Wha Lee and Sung Woo Heo and Shin Jung C. Lee and Jae Yoon Ko and Hyungjun Kim and Hugh I. Kim, JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 24, 21-29 (2013). (DOI: 10.1007/s13361-012-0496-6) abstract

Interference Effects in Nanocrystalline Systems, A. Leonardi and M. Leoni and P. Scardi, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 44A, 39-44 (2013). (DOI: 10.1007/s11661-012-1428-6) abstract

Slip in nanoscale shear flow: mechanisms of interfacial friction, Xin Yong and Lucy T. Zhang, MICROFLUIDICS AND NANOFLUIDICS, 14, 299-308 (2013). (DOI: 10.1007/s10404-012-1048-x) abstract

Nanoparticle translocation through a lipid bilayer tuned by surface chemistry, Edroaldo Lummertz da Rocha and Giovanni Finoto Caramori and Carlos Renato Rambo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 2282-2290 (2013). (DOI: 10.1039/c2cp44035k) abstract

Unraveling the potential and pore-size dependent capacitance of slit- shaped graphitic carbon pores in aqueous electrolytes, R. K. Kalluri and M. M. Biener and M. E. Suss and M. D. Merrill and M. Stadermann and J. G. Santiago and T. F. Baumann and J. Biener and A. Striolo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 2309-2320 (2013). (DOI: 10.1039/c2cp43361c) abstract

Concurrent atomistic and continuum simulation of strontium titanate, Shengfeng Yang and Liming Xiong and Qian Deng and Youping Chen, ACTA MATERIALIA, 61, 89-102 (2013). (DOI: 10.1016/j.actamat.2012.09.032) abstract

A Computational Study of the Interfacial Structure and Capacitance of Graphene in BMIMPF6 Ionic Liquid, Eunsu Paek and Alexander J. Pak and Gyeong S. Hwang, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 160, A1-A10 (2013). (DOI: 10.1149/2.019301jes) abstract

Substrate coupling suppresses size dependence of thermal conductivity in supported graphene, Jie Chen and Gang Zhang and Baowen Li, NANOSCALE, 5, 532-536 (2013). (DOI: 10.1039/c2nr32949b) abstract

Phase separation and crystallization of binary nanoparticles induced by polymer brushes, Dong Zhang and Yangwei Jiang and Xiaohui Wen and Linxi Zhang, SOFT MATTER, 9, 1789-1797 (2013). (DOI: 10.1039/c2sm27123k) abstract

Pressure Dependence of Fusion Entropy and Fusion Volume of Six Metals, Qi-Long Cao and Pan-Pan Wang and Duo-Hui Huang and Qiang Li and Fan-Hou Wang and Ling Gang Cai, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 58, 64-70 (2013). (DOI: 10.1021/je3008638) abstract

Soliton-like thermophoresis of graphene wrinkles, Yufeng Guo and Wanlin Guo, NANOSCALE, 5, 318-323 (2013). (DOI: 10.1039/c2nr32580b) abstract

Differences between polymer/salt and single ion conductor solid polymer electrolytes, Kan-Ju Lin and Katherine Li and Janna K. Maranas, RSC ADVANCES, 3, 1564-1571 (2013). (DOI: 10.1039/c2ra21644b) abstract

Reducing the thermal conductivity of silicon by nanostructure patterning, Y. W. Wen and H. J. Liu and L. Pan and X. J. Tan and H. Y. Lv and J. Shi and X. F. Tang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 110, 93-98 (2013). (DOI: 10.1007/s00339-012-7417-1) abstract

Construction and application of multi-element EAM potential (Ni-Al-Re) in gamma/gamma ' Ni-based single crystal superalloys, J. P. Du and C. Y. Wang and T. Yu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 015007 (2013). (DOI: 10.1088/0965-0393/21/1/015007) abstract

Effect of grain boundary structure on plastic deformation during shock compression using molecular dynamics, S. J. Fensin and S. M. Valone and E. K. Cerreta and J. P. Escobedo-Diaz and G. T. Gray III and K. Kang and J. Wang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 015011 (2013). (DOI: 10.1088/0965-0393/21/1/015011) abstract

The mechanical behavior and deformation of bicrystalline nanowires, Garritt J. Tucker and Zachary H. Aitken and Julia R. Greer and Christopher R. Weinberger, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 015004 (2013). (DOI: 10.1088/0965-0393/21/1/015004) abstract

A model-integrated computing approach to nanomaterials simulation, Christopher R. Iacovella and Gergely Varga and Janos Sallai and Siladitya Mukherjee and Akos Ledeczi and Peter T. Cummings, THEORETICAL CHEMISTRY ACCOUNTS, 132, 1315 (2013). (DOI: 10.1007/s00214-012-1315-7) abstract

Liquid flow-induced energy harvesting in carbon nanotubes: a molecular dynamics study, Baoxing Xu and Xi Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 1164-1168 (2013). (DOI: 10.1039/c2cp42204b) abstract

Glassy interfacial dynamics of Ni nanoparticles: part I Colored noise, dynamic heterogeneity and collective atomic motion, Hao Zhang and Jack F. Douglas, SOFT MATTER, 9, 1254-1265 (2013). (DOI: 10.1039/c2sm26789f) abstract

Glassy interfacial dynamics of Ni nanoparticles: Part II Discrete breathers as an explanation of two-level energy fluctuations, Hao Zhang and Jack F. Douglas, SOFT MATTER, 9, 1266-1280 (2013). (DOI: 10.1039/c2sm27533c) abstract

Translocation of polyarginines and conjugated nanoparticles across asymmetric membranes, Zhen-lu Li and Hong-ming Ding and Yu-qiang Ma, SOFT MATTER, 9, 1281-1286 (2013). (DOI: 10.1039/c2sm26519b) abstract

Mechanical properties and elastic constants of atomistic systems through the stress-fluctuation formalism, E. Voyiatzis, COMPUTER PHYSICS COMMUNICATIONS, 184, 27-33 (2013). (DOI: 10.1016/j.cpc.2012.08.004) abstract

Mutual Influence Between Adhesion and Molecular Conformation: Molecular Geometry is a Key Issue in Interphase Formation, Andreas Hartwig and Robert Meissner and Christian Merten and Peter Schiffels and Patricia Wand and Ingo Grunwald, JOURNAL OF ADHESION, 89, 77-95 (2013). (DOI: 10.1080/00218464.2013.731363) abstract

Morphological studies of blends of conjugated polymers and acceptor molecules using langevin dynamics simulations, Hilary S. Marsh and Arthi Jayaraman, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 51, 64-77 (2013). (DOI: 10.1002/polb.23181) abstract

Improved inter-tube coupling in CNT bundles through carbon ion irradiation, N. P. O'Brien and M. A. McCarthy and W. A. Curtin, CARBON, 51, 173-184 (2013). (DOI: 10.1016/j.carbon.2012.08.026) abstract

Iron Particle Nanodrilling of Few Layer Graphene at Low Electron Beam Accelerating Voltages, Jessica Campos-Delgado and Daniel L. Baptista and Miguel Fuentes-Cabrera and Bobby G. Sumpter and Vincent Meunier and Humberto Terrones and Yoong Ahm Kim and Hiroyuki Muramatsu and Takuya Hayashi and Morinobu Endo and Mauricio Terrones and Carlos A. Achete, PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION, 30, 76-82 (2013). (DOI: 10.1002/ppsc.201200041) abstract

A molecular simulation study of Pt stability on oxidized carbon nanoparticles, Shuai Ban and Kourosh Malek and Cheng Huang, JOURNAL OF POWER SOURCES, 221, 21-27 (2013). (DOI: 10.1016/j.jpowsour.2012.08.014) abstract


2012

Computing Transport in Materials, M. Pinto, V. G. R. Palla, A. Nandgaonkar, chapter 10 in Molecular Modeling for the Design of Novel Performance Chemicals and Materials, edited by Beena Rai, CRC Press 2012, ISBN: 978-1-4398-4078-8.

On the absolute thermodynamics of water from computer simulations: A comparison of first-principles molecular dynamics, reactive and empirical force fields, Tod A. Pascal and Daniel Schaerf and Yousung Jung and Thomas D. Kuehne, JOURNAL OF CHEMICAL PHYSICS, 137, 244507 (2012). (DOI: 10.1063/1.4771974) abstract

Colloquium: Modeling the dynamics of multicellular systems: Application to tissue engineering, Ioan Kosztin and Gordana Vunjak-Novakovic and Gabor Forgacs, REVIEWS OF MODERN PHYSICS, 84, 1791-1805 (2012). (DOI: 10.1103/RevModPhys.84.1791) abstract

Liquid Dimethyl Carbonate: A Quantum Chemical and Molecular Dynamics Study, Sandeep K. Reddy and Sundaram Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 14892-14902 (2012). (DOI: 10.1021/jp309374m) abstract

Alcohol and Thiol Adsorption on (Oxy)hydroxide and Carbon Surfaces: Molecular Dynamics Simulation and Desorption Experiments, Jeffery A. Greathouse and David B. Hart and Margaret E. Ochs, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 26756-26764 (2012). (DOI: 10.1021/jp305275q) abstract

Potential energy surface for graphene on graphene: Ab initio derivation, analytical description, and microscopic interpretation, M. Reguzzoni and A. Fasolino and E. Molinari and M. C. Righi, PHYSICAL REVIEW B, 86, 245434 (2012). (DOI: 10.1103/PhysRevB.86.245434) abstract

Consistent Temperature Coupling with Thermal Fluctuations of Smooth Particle Hydrodynamics and Molecular Dynamics, Georg C. Ganzenmueller and Stefan Hiermaier and Martin O. Steinhauser, PLOS ONE, 7, e51989 (2012). (DOI: 10.1371/journal.pone.0051989) abstract

Self-Assembly of Charged Surfactants: Full Comparison of Molecular Simulations and Scattering Experiments, Arben Jusufi and Axel Kohlmeyer and Michael Sztucki and Theyencheri Narayanan and Matthias Ballauff, LANGMUIR, 28, 17632-17641 (2012). (DOI: 10.1021/la304084a) abstract

Random Block Copolymers: Structure, Dynamics, and Mechanical Properties in the Bulk and at Selective Substrates, Birger Steinmueller and Marcus Mueller and Keith R. Hambrecht and Dmitry Bedrov, MACROMOLECULES, 45, 9841-9853 (2012). (DOI: 10.1021/ma302151z) abstract

Effect of microstructural anisotropy on the fluid-particle drag force and the stability of the uniformly fluidized state, W. Holloway and J. Sun and S. Sundaresan, JOURNAL OF FLUID MECHANICS, 713, 27-49 (2012). (DOI: 10.1017/jfm.2012.425) abstract

Simulation of Forces between Humid Amorphous Silica Surfaces: A Comparison of Empirical Atomistic Force Fields, Sabine Leroch and Martin Wendland, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 26247-26261 (2012). (DOI: 10.1021/jp302428b) abstract

Multiscale Simulation as a Framework for the Enhanced Design of Nanodiamond-Polyethylenimine-Based Gene Delivery, Hansung Kim and Han Bin Man and Biswajit Saha and Adrian M. Kopacz and One-Sun Lee and George C. Schatz and Dean Ho and Wing Kam Liu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 3791-3797 (2012). (DOI: 10.1021/jz301756e) abstract

Atomistic modeling of long-term evolution of twist boundaries under vacancy supersaturation, Enrique Martinez and Alfredo Caro, PHYSICAL REVIEW B, 86, 214109 (2012). (DOI: 10.1103/PhysRevB.86.214109) abstract

Molecular Dynamics Studies of Fluid/Oil Interfaces for Improved Oil Recovery Processes, Lucas S. de Lara and Mateus F. Michelon and Caetano R. Miranda, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 14667-14676 (2012). (DOI: 10.1021/jp310172j) abstract

Gas Diffusion, Energy Transport, and Thermal Accommodation in Single- Walled Carbon Nanotube Aerogels, Scott N. Schiffres and Kyu Hun Kim and Lin Hu and Alan J. H. McGaughey and Mohammad F. Islam and Jonathan A. Malen, ADVANCED FUNCTIONAL MATERIALS, 22, 5251-5258 (2012). (DOI: 10.1002/adfm.201201285) abstract

Fully Atomistic Simulations of the Response of Silica Nanoparticle Coatings to Alkane Solvents, Brandon L. Peters and J. Matthew D. Lane and Ahmed E. Ismail and Gary S. Grest, LANGMUIR, 28, 17443-17449 (2012). (DOI: 10.1021/la3023166) abstract

Analytical bond-order potential for the Cd-Zn-Te ternary system, D. K. Ward and X. W. Zhou and B. M. Wong and F. P. Doty and J. A. Zimmerman, PHYSICAL REVIEW B, 86, 245203 (2012). (DOI: 10.1103/PhysRevB.86.245203) abstract

The role of confinement on stress-driven grain boundary motion in nanocrystalline aluminum thin films, Daniel S. Gianola and Diana Farkas and Martin Gamarra and Mo-rigen He, JOURNAL OF APPLIED PHYSICS, 112, 124313 (2012). (DOI: 10.1063/1.4770357) abstract

Molecular dynamics simulation of amorphous silica under uniaxial tension: From bulk to nanowire, Fenglin Yuan and Liping Huang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 358, 3481-3487 (2012). (DOI: 10.1016/j.jnoncrysol.2012.05.045) abstract

Evaluating Mohr-Coulomb yield criterion for plastic flow in model metallic glasses, Muhammed Vargonen and Liping Huang and Yunfeng Shi, JOURNAL OF NON-CRYSTALLINE SOLIDS, 358, 3488-3494 (2012). (DOI: 10.1016/j.jnoncrysol.2012.05.021) abstract

Assembling three-dimensional nanostructures on metal surfaces with a reversible vertical single-atom manipulation: A theoretical modeling, Tian-Xing Yang and Xiang Ye and Lei Huang and Yi-Qun Xie and San-Huang Ke, APPLIED SURFACE SCIENCE, 263, 139-142 (2012). (DOI: 10.1016/j.apsusc.2012.09.016) abstract

Comparison of molecular dynamics methods and interatomic potentials for calculating the thermal conductivity of silicon, P. C. Howell, JOURNAL OF CHEMICAL PHYSICS, 137, 224111 (2012). (DOI: 10.1063/1.4767516) abstract

Multiscale reactive molecular dynamics, Chris Knight and Gerrick E. Lindberg and Gregory A. Voth, JOURNAL OF CHEMICAL PHYSICS, 137, 22A525 (2012). (DOI: 10.1063/1.4743958) abstract

The elastic depinning transition of vortex lattices in two dimensions, N. Di Scala and E. Olive and Y. Lansac and Y. Fily and J. C. Soret, NEW JOURNAL OF PHYSICS, 14, 123027 (2012). (DOI: 10.1088/1367-2630/14/12/123027) abstract

Development and Validation of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular Dynamics Study of Elastic Constants, Diffusion, and Segregation, Yun Kyung Shin and Hyunwook Kwak and Chenyu Zou and Alex V. Vasenkov and Adri C. T. van Duin, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 12163-12174 (2012). (DOI: 10.1021/jp308507x) abstract

Porous Carbon Nanotube Membranes for Separation of H-2/CH4 and CO2/CH4 Mixtures, Benjamin J. Bucior and De-Li Chen and Jinchen Liu and J. Karl Johnson, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 25904-25910 (2012). (DOI: 10.1021/jp3098022) abstract

Insights into Microscopic Diffusion Processes at a Solid/Fluid Interface under Supercritical Conditions: A Study of the Aqueous Calcite (10(1)over-bar4) Surface, Chun-Yaung Lu and Danny Perez and Donald D. Hickmott and Arthur F. Voter, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 25934-25942 (2012). (DOI: 10.1021/jp310391d) abstract

Magnetic Anisotropy Effects on the Behavior of a Carbon Nanotube Functionalized by Magnetic Nanoparticles Under External Magnetic Fields, Tomasz Panczyk and Mateusz Drach and Pawel Szabelski and Anna Jagusiak, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 26091-26101 (2012). (DOI: 10.1021/jp3101442) abstract

Coarse-Graining Approach to Infer Mesoscale Interaction Potentials from Atomistic Interactions for Aggregating Systems, Sergiy Markutsya and Rodney O. Fox and Shankar Subramaniam, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 51, 16116-16134 (2012). (DOI: 10.1021/ie3013715) abstract

No-slip boundary conditions and forced flow in multiparticle collision dynamics, Dan S. Bolintineanu and Jeremy B. Lechman and Steven J. Plimpton and Gary S. Grest, PHYSICAL REVIEW E, 86, 066703 (2012). (DOI: 10.1103/PhysRevE.86.066703) abstract

High precision electronic charge density determination for L1(0)-ordered gamma-TiAl by quantitative convergent beam electron diffraction, Xiahan Sang and Andreas Kulovits and Guofeng Wang and Joerg Wiezorek, PHILOSOPHICAL MAGAZINE, 92, 4408-4424 (2012). (DOI: 10.1080/14786435.2012.709324) abstract

Nanoparticle Permeation Induces Water Penetration, Ion Transport, and Lipid Flip-Flop, Bo Song and Huajun Yuan and Sydney V. Pham and Cynthia J. Jameson and Sohail Murad, LANGMUIR, 28, 16989-17000 (2012). (DOI: 10.1021/la302879r) abstract

Dendritic Brushes under Good Solvent Conditions: A Simulation Study, Leonidas N. Gergidis and Andreas Kalogirou and Costas Vlahos, LANGMUIR, 28, 17176-17185 (2012). (DOI: 10.1021/la3039957) abstract

Confined fluid and the fluid-solid transition: Evidence from absolute free energy calculations, Li Wan and Christopher R. Iacovella and Trung D. Nguyen and Hugh Docherty and Peter T. Cummings, PHYSICAL REVIEW B, 86, 214105 (2012). (DOI: 10.1103/PhysRevB.86.214105) abstract

Molecular Dynamics Simulation of the Flow Behavior of Water Through Nanopipes, Rao Huan and Yang Wen-Hong and Wang Si-Miao and Kong Bin and Liu Wen-Zhi and Li Xiao-Xia and Yang Xiao-Zhen, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 33, 2727-2733 (2012). (DOI: 10.7503/cjcu20120261) abstract

Enhancing phonon transmission across a Si/Ge interface by atomic roughness: First-principles study with the Green's function method, Zhiting Tian and Keivan Esfarjani and Gang Chen, PHYSICAL REVIEW B, 86, 235304 (2012). (DOI: 10.1103/PhysRevB.86.235304) abstract

Dynamics of nanoparticle adhesion, Jan-Michael Y. Carrillo and Andrey V. Dobrynin, JOURNAL OF CHEMICAL PHYSICS, 137, 214902 (2012). (DOI: 10.1063/1.4769389) abstract

Step free energies at faceted solid-liquid interfaces from equilibrium molecular dynamics simulations, T. Frolov and M. Asta, JOURNAL OF CHEMICAL PHYSICS, 137, 214108 (2012). (DOI: 10.1063/1.4769381) abstract

Reactive Molecular Dynamics of the Initial Oxidation Stages of Ni(111) in Pure Water: Effect of an Applied Electric Field, O. Assowe and O. Politano and V. Vignal and P. Arnoux and B. Diawara and O. Verners and A. C. T. van Duin, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 11796-11805 (2012). (DOI: 10.1021/jp306932a) abstract

Molecular Dynamics Simulations of Alkylsilane Monolayers on Silica Nanoasperities: Impact of Surface Curvature on Monolayer Structure and Pathways for Energy Dissipation in Tribological Contacts, Bradley W. Ewers and James D. Batteas, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 25165-25177 (2012). (DOI: 10.1021/jp303097v) abstract

Capillary wave propagation during the delamination of graphene by the precursor films in electro-elasto-capillarity, Xueyan Zhu and Quanzi Yuan and Ya-Pu Zhao, SCIENTIFIC REPORTS, 2, 927 (2012). (DOI: 10.1038/srep00927) abstract

Molecular dynamics simulation of stress distribution and microstructure evolution ahead of a growing crack in single crystal nickel, Wen-Ping Wu and Zong-Zhuan Yao, THEORETICAL AND APPLIED FRACTURE MECHANICS, 62, 67-75 (2012). (DOI: 10.1016/j.tafmec.2013.01.008) abstract

Molecular dynamics study of the mechanical characteristics of Ni/Cu bilayer using nanoindentation, Muhammad Imran and Fayyaz Hussain and Muhammad Rashid and S. A. Ahmad, CHINESE PHYSICS B, 21, 126802 (2012). (DOI: 10.1088/1674-1056/21/12/126802) abstract

Determination of accommodation coefficients of a gas mixture in a nanochannel with molecular dynamics, Sooraj K. Prabha and Sarith P. Sathian, MICROFLUIDICS AND NANOFLUIDICS, 13, 883-890 (2012). (DOI: 10.1007/s10404-012-1020-9) abstract

Molecular dynamics simulations of organic photovoltaic materials: Investigating the formation of pi-stacked thiophene clusters in oligothiophene/fullerene blends, S. Y. Reddy and Vikram K. Kuppa, SYNTHETIC METALS, 162, 2117-2124 (2012). (DOI: 10.1016/j.synthmet.2012.09.020) abstract

Mechanism and dynamics of shrinking island grains in mazed bicrystal thin films of Au, T. Radetic and C. Ophus and D. L. Olmsted and M. Asta and U. Dahmen, ACTA MATERIALIA, 60, 7051-7063 (2012). (DOI: 10.1016/j.actamat.2012.09.012) abstract

Orientation- and microstructure-dependent deformation in metal nanowires under bending, Wenpeng Zhu and Hongtao Wang and Wei Yang, ACTA MATERIALIA, 60, 7112-7122 (2012). (DOI: 10.1016/j.actamat.2012.09.018) abstract

A study on phase transformation of monocrystalline silicon due to ultra-precision polishing by molecular dynamics simulation, Lin Zhang and Hongwei Zhao and Zhichao Ma and Hu Huang and Chengli Shi and Wenshuang Zhang, AIP ADVANCES, 2, 042116 (2012). (DOI: 10.1063/1.4763462) abstract

Diffusion of the vacancy defect leading to the formation of multi-shell structures in the nanowire and nanobridge, Wen-Jay Lee and Chun-Wei Pao and Yeng-Tseng Wang and Wan-Sheng Su and Jee-Gong Chang, JOURNAL OF APPLIED PHYSICS, 112, 114301 (2012). (DOI: 10.1063/1.4766406) abstract

Size effects in the elastic deformation behavior of metallic nanoparticles, Patrick Armstrong and Wolfgang Peukert, JOURNAL OF NANOPARTICLE RESEARCH, 14, UNSP 1288 (2012). (DOI: 10.1007/s11051-012-1288-4) abstract

Thermodynamic properties of gold-water nanofluids using molecular dynamics, Gianluca Puliti and Samuel Paolucci and Mihir Sen, JOURNAL OF NANOPARTICLE RESEARCH, 14, 1296 (2012). (DOI: 10.1007/s11051-012-1296-4) abstract

Competition between attraction and diffusion in nanoscale non- equilibrium aggregation, Wang BoYang and Deng Li and Wang YanTing, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 55, 2237-2243 (2012). (DOI: 10.1007/s11433-012-4949-5) abstract

Computationally Efficient Multiconfigurational Reactive Molecular Dynamics, Takefumi Yamashita and Yuxing Peng and Chris Knight and Gregory A. Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 4863-4875 (2012). (DOI: 10.1021/ct3006437) abstract

Computational Modeling of Grain Boundaries in ZrB2: Implications for Lattice Thermal Conductivity, John W. Lawson and Murray S. Daw and Thomas H. Squire and Charles W. Bauschlicher Jr., JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 95, 3971-3978 (2012). (DOI: 10.1111/jace.12037) abstract

Effects of Surface Charge and Electric Field on the Interfacial Thermal Resistance at Liquid/Solid Interfaces, Ge Song and Chen Min, ACTA PHYSICO-CHIMICA SINICA, 28, 2939-2943 (2012). (DOI: 10.3866/PKU.WHXB201209042) abstract

Size-Dependent Deformation of Nanocrystalline Pt Nanopillars, X. Wendy Gu and Colleen N. Loynachan and Zhaoxuan Wu and Yong-Wei Zhang and David J. Srolovitz and Julia R. Greer, NANO LETTERS, 12, 6385-6392 (2012). (DOI: 10.1021/nl3036993) abstract

Investigation on mechanical properties of silicon nitride composite reinforced by SiC nanoparticles, Ningbo Liao and Guang Ma and Miao Zhang and Wei Xue, JOURNAL OF COMPOSITE MATERIALS, 46, 3321-3324 (2012). (DOI: 10.1177/0021998312440127) abstract

Numerical Analysis of Ultrashort Pulse Laser-Induced Thermomechanical Response of Germanium Thin Films, Yong Gan and J. K. Chen, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 16, 274-287 (2012). (DOI: 10.1080/15567265.2012.735350) abstract

The force-field derivation and atomistic simulation of HMX- fluoropolymer mixture explosives, Yao Long and Yong-Gang Liu and Fu-De Nie and Jun Chen, COLLOID AND POLYMER SCIENCE, 290, 1855-1866 (2012). (DOI: 10.1007/s00396-012-2705-z) abstract

A diffusion and curvature dependent surface elastic model with application to stress analysis of anode in lithium ion battery, Jin- Liang Zang and Ya-Pu Zhao, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 61, 156-170 (2012). (DOI: 10.1016/j.ijengsci.2012.06.018) abstract

Molecular dynamics simulation of heat transfer with effects of fluid- lattice interactions, Qibin Li and Chao Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 55, 8088-8092 (2012). (DOI: 10.1016/j.ijheatmasstransfer.2012.08.045) abstract

Bead-spring models of entangled polymer melts: Comparison of hard-core and soft-core potentials, Yelena R. Sliozberg and Timothy W. Sirk and John K. Brennan and Jan W. Andzelm, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 50, 1694-1698 (2012). (DOI: 10.1002/polb.23175) abstract

The MD simulation of thermal properties of plutonium dioxide, Wan Mingjie and Zhang Li and Du Jiguang and Huang Duohui and Wang Lili and Jiang Gang, PHYSICA B-CONDENSED MATTER, 407, 4595-4599 (2012). (DOI: 10.1016/j.physb.2012.08.010) abstract

A molecular dynamics investigation on thermal conductivity of graphynes, Y. Y. Zhang and Q. X. Pei and C. M. Wang, COMPUTATIONAL MATERIALS SCIENCE, 65, 406-410 (2012). (DOI: 10.1016/j.commatsci.2012.07.044) abstract

Breakdown of the Schmid law in homogeneous and heterogeneous nucleation events of slip and twinning in magnesium, C. D. Barrett and Haitham El Kadiri and M. A. Tschopp, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 60, 2084-2099 (2012). (DOI: 10.1016/j.jmps.2012.06.015) abstract

A predictive multiscale computational framework for viscoelastic properties of linear polymers, Ying Li and Shan Tang and Brendan C. Abberton and Martin Kroger and Craig Burkhart and Bing Jiang and George J. Papakonstantopoulos and Mike Poldneff and Wing Kam Liu, POLYMER, 53, 5935-5952 (2012). (DOI: 10.1016/j.polymer.2012.09.055) abstract

Hydrophobic Segregation, Phase Transitions and the Anomalous Thermodynamics of Water/Methanol Mixtures, Tod A. Pascal and William A. Goddard III, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 13905-13912 (2012). (DOI: 10.1021/jp309693d) abstract

Simulation of Water Transport Through Functionalized Single-Walled Carbon Nanotubes (SWCNTs), Zak E. Hughes and Cameron J. Shearer and Joe Shapter and Julian D. Gale, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 24943-24953 (2012). (DOI: 10.1021/jp307679h) abstract

Nanoparticle effects on the water-oil interfacial tension, Heng Fan and Alberto Striolo, PHYSICAL REVIEW E, 86, 051610 (2012). (DOI: 10.1103/PhysRevE.86.051610) abstract

Local order and dynamic properties of liquid AuxSi1-x alloys by molecular dynamics simulations, N. Jakse and T. L. T. Nguyen and A. Pasturel, JOURNAL OF CHEMICAL PHYSICS, 137, 204504 (2012). (DOI: 10.1063/1.4767777) abstract

Static and dynamic properties of poly(3-hexylthiophene) films at liquid/vacuum interfaces, Yeneneh Y. Yimer and Mesfin Tsige, JOURNAL OF CHEMICAL PHYSICS, 137, 204701 (2012). (DOI: 10.1063/1.4767395) abstract

Low-temperature elastic anomalies in CaTiO3: dynamical characterization, R. Placeres-Jimenez and L. G. V. Goncalves and J. P. Rino and B. Fraygola and W. J. Nascimento and J. A. Eiras, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, 475401 (2012). (DOI: 10.1088/0953-8984/24/47/475401) abstract

Heat dissipation at a graphene-substrate interface, Zhiping Xu and Markus J. Buehler, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, 475305 (2012). (DOI: 10.1088/0953-8984/24/47/475305) abstract

Size effects on the wave propagation and deformation pattern in copper nanobars under symmetric longitudinal impact loading, Shan Jiang and Zhen Chen and Yong Gan and Suleiman Y. Oloriegbe and Thomas D. Sewell and Donald L. Thompson, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, 475305 (2012). (DOI: 10.1088/0022-3727/45/47/475305) abstract

Brownian Dynamics Simulation of Comicellization of Amphiphilic Block Copolymers with Different Tail Lengths, Mohammad-Javad Hafezi and Farhad Sharif, LANGMUIR, 28, 16243-16253 (2012). (DOI: 10.1021/la303686h) abstract

Microstructure of Single Chain Quaternary Ammonium Cations Intercalated into Montmorillonite: A Molecular Dynamics Study, Qian Zhao and Susan E. Burns, LANGMUIR, 28, 16393-16400 (2012). (DOI: 10.1021/la303422p) abstract

On the unzipping of multiwalled carbon nanotubes, R. P. B. dos Santos and E. Perim and P. A. S. Autreto and Gustavo Brunetto and D. S. Galvao, NANOTECHNOLOGY, 23, 465702 (2012). (DOI: 10.1088/0957-4484/23/46/465702) abstract

Shear-induced alignment and dynamics of elongated granular particles, Tamas Boerzsoenyi and Balazs Szabo and Sandra Wegner and Kirsten Harth and Janos Toeroek and Ellak Somfai and Tomasz Bien and Ralf Stannarius, PHYSICAL REVIEW E, 86, 051304 (2012). (DOI: 10.1103/PhysRevE.86.051304) abstract

Hypervelocity Impact Effect of Molecules from Enceladus' Plume and Titan's Upper Atmosphere on NASA's Cassini Spectrometer from Reactive Dynamics Simulation, Andres Jaramillo-Botero and Qi An and Mu-Jeng Cheng and William A. Goddard III and Luther W. Beegle and Robert Hodyss, PHYSICAL REVIEW LETTERS, 109, 213201 (2012). (DOI: 10.1103/PhysRevLett.109.213201) abstract

Surface effects on the dual-mode vibration of < 1 1 0 > silver nanowires with different cross-sections, H. F. Zhan and Y. T. Gu, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, 465304 (2012). (DOI: 10.1088/0022-3727/45/46/465304) abstract

Simulation Study of Free-Energy Barriers in the Wetting Transition of an Oily Fluid on a Rough Surface with Reentrant Geometry, Elizabeth S. Savoy and Fernando A. Escobedo, LANGMUIR, 28, 16080-16090 (2012). (DOI: 10.1021/la303407r) abstract

Morphology and in-plane thermal conductivity of hybrid graphene sheets, Bo Liu and C. D. Reddy and Jinwu Jiang and Julia A. Baimova and Sergey V. Dmitriev and Ayrat A. Nazarov and Kun Zhou, APPLIED PHYSICS LETTERS, 101, 211909 (2012). (DOI: 10.1063/1.4767388) abstract

Windowed Carbon Nanotubes for Efficient CO2 Removal from Natural Gas, Hongjun Liu and Valentino R. Cooper and Sheng Dai and De-en Jiang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 3343-3347 (2012). (DOI: 10.1021/jz301576s) abstract

Two-Dimensional Superlattice: Modulation of Band Gaps in Graphene-Based Monolayer Carbon Superlattices, Xiaoguang Luo and Li-Min Liu and Zhenpeng Hu and Wei-Hua Wang and Wen-Xiong Song and Feifei Li and Shi- Jin Zhao and Hui Liu and Hui-Tian Wang and Yongjun Tian, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 3373-3378 (2012). (DOI: 10.1021/jz301325z) abstract

A Combined Experimental-Computational Study on the Effect of Topology on Carbon Dioxide Adsorption in Zeolitic Imidazolate Frameworks, William Morris and Ning He and Keith G. Ray and Peter Klonowski and Hiroyasu Furukawa and Isaak N. Daniels and Yao A. Houndonougbo and Mark Asta and Omar M. Yaghi and Brian B. Laird, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 24084-24090 (2012). (DOI: 10.1021/jp307170a) abstract

Investigation of adsorption of polymers on metallic nanowires: A molecular dynamics study, Kavoos Mirabbaszadeh and Esmaeil Zaminpayma, APPLIED SURFACE SCIENCE, 261, 242-246 (2012). (DOI: 10.1016/j.apsusc.2012.07.152) abstract

Growth and properties of Cu thin film deposited on Si(001) substrate: A molecular dynamics simulation study, Jun Zhang and Chong Liu and Yonghua Shu and Jing Fan, APPLIED SURFACE SCIENCE, 261, 690-696 (2012). (DOI: 10.1016/j.apsusc.2012.08.082) abstract

MesoBioNano exploreruA universal program for multiscale computer simulations of complex molecular structure and dynamics, Ilia A. Solov'yov and Alexander V. Yakubovich and Pavel V. Nikolaev and Ilya Volkovets and Andrey V. Solov'yov, JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 2412-2439 (2012). (DOI: 10.1002/jcc.23086) abstract

Explicit Solvent Simulations of Friction between Brush Layers of Charged and Neutral Bottle-Brush Macromolecules, Jan-Michael Y. Carrillo and W. Michael Brown and Andrey V. Dobrynin, MACROMOLECULES, 45, 8880-8891 (2012). (DOI: 10.1021/ma3015849) abstract

Free Energy Barriers to Evaporation of Water in Hydrophobic Confinement, Sumit Sharma and Pablo G. Debenedetti, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 13282-13289 (2012). (DOI: 10.1021/jp308362h) abstract

Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions, Rolf E. Isele-Holder and Wayne Mitchell and Ahmed E. Ismail, JOURNAL OF CHEMICAL PHYSICS, 137, 174107 (2012). (DOI: 10.1063/1.4764089) abstract

Beat phenomena in metal nanowires, and their implications for resonance-based elastic property measurements, Haifei Zhan and Yuantong Gu and Harold S. Park, NANOSCALE, 4, 6779-6785 (2012). (DOI: 10.1039/c2nr31545a) abstract

Universal Viscosity Behavior of Polymer Nanocomposites, Jagannathan T. Kalathi and Gary S. Grest and Sanat K. Kumar, PHYSICAL REVIEW LETTERS, 109, 198301 (2012). (DOI: 10.1103/PhysRevLett.109.198301) abstract

Rippling instabilities in suspended nanoribbons, Hailong Wang and Moneesh Upmanyu, PHYSICAL REVIEW B, 86, 205411 (2012). (DOI: 10.1103/PhysRevB.86.205411) abstract

Carbon dioxide enhances fragility of ice crystals, Zhao Qin and Markus J. Buehler, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, 445302 (2012). (DOI: 10.1088/0022-3727/45/44/445302) abstract

Atomistic simulations of the interactions of hydrogen with dislocations in fcc metals, Yizhe Tang and Jaafar A. El-Awady, PHYSICAL REVIEW B, 86, 174102 (2012). (DOI: 10.1103/PhysRevB.86.174102) abstract

Surface effects on the radiation response of nanoporous Au foams, E. G. Fu and M. Caro and L. A. Zepeda-Ruiz and Y. Q. Wang and K. Baldwin and E. Bringa and M. Nastasi and A. Caro, APPLIED PHYSICS LETTERS, 101, 191607 (2012). (DOI: 10.1063/1.4764528) abstract

Site-dipole field and vortices in confined water, Allison N. Dickey and Mark J. Stevens, PHYSICAL REVIEW E, 86, 051601 (2012). (DOI: 10.1103/PhysRevE.86.051601) abstract

Determination of viscoelastic properties by analysis of probe-particle motion in molecular simulations, Mir Karim and Swapnil C. Kohale and Tsutomu Indei and Jay D. Schieber and Rajesh Khare, PHYSICAL REVIEW E, 86, 051501 (2012). (DOI: 10.1103/PhysRevE.86.051501) abstract

Strain in Atomistic Models of Nanocrystalline Clusters, Alberto Leonardi and Matteo Leoni and Mo Li and Paolo Scardi, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 12, 8546-8553 (2012). (DOI: 10.1166/jnn.2012.6807) abstract

Simulation and Modeling of Nanoparticle Surface Strain, Kenneth R. Beyerlein and Robert L. Snyder and Mo Li and P. Scardi, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 12, 8554-8560 (2012). (DOI: 10.1166/jnn.2012.6473) abstract

On the large-strain plasticity of silicon nanowires: Effects of axial orientation and surface, Qunfeng Liu and Shengping Shen, INTERNATIONAL JOURNAL OF PLASTICITY, 38, 146-158 (2012). (DOI: 10.1016/j.ijplas.2012.05.008) abstract

Nanoscale Perturbations of Room Temperature Ionic Liquid Structure at Charged and Uncharged Interfaces, Hua Zhou and Michael Rouha and Guang Feng and Sang Soo Lee and Hugh Docherty and Paul Fenter and Peter T. Cummings and Pasquale F. Fulvio and Sheng Dai and John McDonough and Volker Presser and Yury Gogotsi, ACS NANO, 6, 9818-9827 (2012). (DOI: 10.1021/nn303355b) abstract

Determination of free energy of the crystal-melt interface, V. V. Pisarev, HIGH TEMPERATURE, 50, 717-721 (2012). (DOI: 10.1134/S0018151X1205015X) abstract

Numerical simulation of wave formation in an oblique impact of plates by the method of molecular dynamics, S. P. Kiselev, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 53, 907-917 (2012). (DOI: 10.1134/S0021894412060144) abstract

Kinetics and energy states of nanoclusters in the initial stage of homogeneous condensation at high supersaturation degrees, A. G. Vorontsov and B. R. Gel'chinskii and A. E. Korenchenko, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 115, 789-797 (2012). (DOI: 10.1134/S1063776112100160) abstract

Thermal conductivity of defective graphene, Y. Y. Zhang and Y. Cheng and Q. X. Pei and C. M. Wang and Y. Xiang, PHYSICS LETTERS A, 376, 3668-3672 (2012). (DOI: 10.1016/j.physleta.2012.10.048) abstract

Anomalous diffusivity in ionic liquids: A molecular dynamics study, G. Ivanovskis and G. E. Norman and D. R. Usmanova, DOKLADY PHYSICS, 57, 427-430 (2012). (DOI: 10.1134/S1028335812110055) abstract

Molecular dynamics study of dynamical contact between a nanoscale tip and substrate for atomic force microscopy experiments, Hojin Kim and Gabriela Venturini and Alejandro Strachan, JOURNAL OF APPLIED PHYSICS, 112, 094325 (2012). (DOI: 10.1063/1.4762016) abstract

Morphology-influenced thermal conductivity of polyethylene single chains and crystalline fibers, Teng Zhang and Tengfei Luo, JOURNAL OF APPLIED PHYSICS, 112, 094304 (2012). (DOI: 10.1063/1.4759293) abstract

Study of interatomic potential and thermal structural properties of beta-Zn4Sb3, Guodong Li and Yao Li and Lisheng Liu and Qingjie Zhang and Pengcheng Zhai, MATERIALS RESEARCH BULLETIN, 47, 3558-3567 (2012). (DOI: 10.1016/j.materresbull.2012.06.059) abstract

Thermal conductivity and the isotope effect in Li2O, H. Lu and S. T. Murphy and M. J. D. Rushton and D. C. Parfitt and R. W. Grimes, FUSION ENGINEERING AND DESIGN, 87, 1834-1838 (2012). (DOI: 10.1016/j.fusengdes.2012.08.008) abstract

Fundamental study of extreme UV resist line edge roughness: Characterization, experiment, and modeling, Ramakrishnan Ayothi and Lovejeet Singh and Yoshi Hishiro and Jed W. Pitera and Linda K. Sundberg and Martha I. Sanchez and Luisa Bozano and Kumar Virwani and Hoa D. Truong and Noel Arellano and Karen Petrillo and Gregory M. Wallraff and William D. Hinsberg and Yueming Hua, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, 30, 06F506 (2012). (DOI: 10.1116/1.4767235) abstract

Structure and Mechanical Properties of Human Trichocyte Keratin Intermediate Filament Protein, Chia-Ching Chou and Markus J. Buehler, BIOMACROMOLECULES, 13, 3522-3532 (2012). (DOI: 10.1021/bm301254u) abstract

Atomistic Simulations of the ZnO(1(2)over-bar10)/Water Interface: A Comparison between First-Principles, Tight-Binding, and Empirical Methods, Svea Grosse Holthaus and Susan Koeppen and Thomas Frauenheim and Lucio Colombi Ciacchi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 4517-4526 (2012). (DOI: 10.1021/ct3007106) abstract

Carbon Nanotube Container: Complexes of C50H10 with Small Molecules, Helena Dodziuk and Tatiana Korona and Enrique Lomba and Cecilia Bores, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 4546-4555 (2012). (DOI: 10.1021/ct300546c) abstract

Crack tip plasticity in single crystal UO2: Atomistic simulations, Yongfeng Zhang and Xiang-Yang Liu and Paul C. Millett and Michael Tonks and David A. Andersson and Bulent Biner, JOURNAL OF NUCLEAR MATERIALS, 430, 96-105 (2012). (DOI: 10.1016/j.jnucmat.2012.06.044) abstract

Effect of Carboxylation on Carbon Nanotube Aqueous Dispersibility: A Predictive Coarse-Grained Molecular Dynamics Approach, Chi-cheng Chiu and Russell H. DeVane and Michael L. Klein and Wataru Shinoda and Preston B. Moore and Steven O. Nielsen, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 23102-23106 (2012). (DOI: 10.1021/jp307545m) abstract

Si/Ge Superlattice Nanowires with Ultralow Thermal Conductivity, Ming Hu and Dimos Poulikakos, NANO LETTERS, 12, 5487-5494 (2012). (DOI: 10.1021/nl301971k) abstract

Dynamic characteristics of nanoindentation in Ni: A molecular dynamics simulation study, Muhammad Imran and Fayyaz Hussain and Muhammad Rashid and S. A. Ahmad, CHINESE PHYSICS B, 21, 116201 (2012). (DOI: 10.1088/1674-1056/21/11/116201) abstract

Thermal conductivity of silicon and carbon hybrid monolayers: a molecular dynamics study, Lin Wang and Huai Sun, JOURNAL OF MOLECULAR MODELING, 18, 4811-4818 (2012). (DOI: 10.1007/s00894-012-1482-4) abstract

Mechanical properties of non-accreting neutron star crusts, Kelsey Hoffman and Jeremy Heyl, MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 426, 2404-2412 (2012). (DOI: 10.1111/j.1365-2966.2012.21921.x) abstract

Theoretical study of impacting and desensitizing for HMX-graphite mixture explosive, Y. Long and Y. G. Liu and F. D. Nie and J. Chen, SHOCK WAVES, 22, 605-614 (2012). (DOI: 10.1007/s00193-012-0394-7) abstract

Harvesting energy from low-grade heat based on nanofluids, Baoxing Xu and Ling Liu and Hyuck Lim and Yu Qiao and Xi Chen, NANO ENERGY, 1, 805-811 (2012). (DOI: 10.1016/j.nanoen.2012.07.013) abstract

Collapse-expansion transition of elastic shell induced by grafted polymer chains, Aihua Chai and Dong Zhang and Hongping Chen and Xiaohui Wen and Linli He and Linxi Zhang, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 50, 1480-1488 (2012). (DOI: 10.1002/polb.23144) abstract

Propagation of solitary waves in 2D granular media: A numerical study, Amnaya P. Awasthi and Kyle J. Smith and Philippe H. Geubelle and John Lambros, MECHANICS OF MATERIALS, 54, 100-112 (2012). (DOI: 10.1016/j.mechmat.2012.07.005) abstract

A Molecular Dynamics Simulation Study of the Cavitation Pressure in Liquid Al, Jeffrey J. Hoyt and Alice A. Potter, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 43A, 3972-3977 (2012). (DOI: 10.1007/s11661-011-0846-1) abstract

A molecular dynamics study of the thermal conductivity of graphene nanoribbons containing dispersed Stone-Thrower-Wales defects, T. Y. Ng and J. J. Yeo and Z. S. Liu, CARBON, 50, 4887-4893 (2012). (DOI: 10.1016/j.carbon.2012.06.017) abstract

Molecular dynamic modelling of fatigue crack growth in aluminium using LEFM boundary conditions, Paul White, INTERNATIONAL JOURNAL OF FATIGUE, 44, 141-150 (2012). (DOI: 10.1016/j.ijfatigue.2012.05.005) abstract

Molecular simulation of CO2/N-2 separation using vertically-aligned carbon nanotube membranes, Shuai Ban and Cheng Huang, JOURNAL OF MEMBRANE SCIENCE, 417, 113-118 (2012). (DOI: 10.1016/j.memsci.2012.06.018) abstract

Carbon tri-interstitial defect: A model for the D-II center, Chao Jiang and Dane Morgan and Izabela Szlufarska, PHYSICAL REVIEW B, 86, 144118 (2012). (DOI: 10.1103/PhysRevB.86.144118) abstract

Can Dynamic Contact Angle Be Measured Using Molecular Modeling?, Ateeque Malani and Anilkumar Raghavanpillai and Ernest B. Wysong and Gregory C. Rutledge, PHYSICAL REVIEW LETTERS, 109, 184501 (2012). (DOI: 10.1103/PhysRevLett.109.184501) abstract

Conformations of a Dipolar Solute in a Stockmayer Solvent Channel, Taeil Yi and Qian Wang and Seth Lichter, LANGMUIR, 28, 15286-15293 (2012). (DOI: 10.1021/la303252c) abstract

Metastable Lennard-Jones fluids. I. Shear viscosity, Vladimir G. Baidakov and Sergey P. Protsenko and Zaliya R. Kozlova, JOURNAL OF CHEMICAL PHYSICS, 137, 164507 (2012). (DOI: 10.1063/1.4758806) abstract

Simulations of Shocked Methane Including Self-Consistent Semiclassical Quantum Nuclear Effects, Tingting Qi and Evan J. Reed, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 10451-10459 (2012). (DOI: 10.1021/jp308068c) abstract

Molecular dynamics simulations of the contact angle between water droplets and graphite surfaces, Danilo Sergi and Giulio Scocchi and Alberto Ortona, FLUID PHASE EQUILIBRIA, 332, 173-177 (2012). (DOI: 10.1016/j.fluid.2012.07.010) abstract

Coarse-Grained Molecular Dynamics Simulation of Surfactants in Aqueous Solution, Chen Jingfei and Hao Jingcheng, PROGRESS IN CHEMISTRY, 24, 1890-1896 (2012). abstract

Monte Carlo Simulation of Short Chain Branched Polyolefins: Structure and Properties, Krzysztof Moorthi and Kazunori Kamio and Javier Ramos and Doros N. Theodorou, MACROMOLECULES, 45, 8453-8466 (2012). (DOI: 10.1021/ma301322v) abstract

Heterogeneous Segmental Dynamics during Creep and Constant Strain Rate Deformations of Rod-Containing Polymer Nanocomposites, Gregory N. Toepperwein and Kenneth S. Schweizer and Robert A. Riggleman and Juan J. de Pablo, MACROMOLECULES, 45, 8467-8481 (2012). (DOI: 10.1021/ma301501z) abstract

Thermodynamic Consistency between Analytic Integral Equation Theory and Coarse-Grained Molecular Dynamics Simulations of Homopolymer Melts, J. McCarty and A. J. Clark and I. Y. Lyubimov and M. G. Guenza, MACROMOLECULES, 45, 8482-8493 (2012). (DOI: 10.1021/ma301502w) abstract

Inclusion Free Energy of Nanoparticles in Polymer Brushes, Holger Merlitz and Chen-Xu Wu and Jens-Uwe Sommer, MACROMOLECULES, 45, 8494-8501 (2012). (DOI: 10.1021/ma301781b) abstract

Dynamics of Ti, N, and TiNx (x=1-3) admolecule transport on TiN(001) surfaces, D. G. Sangiovanni and D. Edstrom and L. Hultman and V. Chirita and I. Petrov and J. E. Greene, PHYSICAL REVIEW B, 86, 155443 (2012). (DOI: 10.1103/PhysRevB.86.155443) abstract

On the applicability of carbon nanotubes as nanomechanical probes and manipulators, Kai Jin and Xiqiao Feng and Tuck Wah Ng and Zhiping Xu, NANOTECHNOLOGY, 23, 415502 (2012). (DOI: 10.1088/0957-4484/23/41/415502) abstract

Early Stages of the HIV-1 Capsid Protein Lattice Formation, John M. A. Grime and Gregory A. Voth, BIOPHYSICAL JOURNAL, 103, 1774-1783 (2012). (DOI: 10.1016/j.bpj.2012.09.007) abstract

Facilitated Diffusion on Mobile DNA: Configurational Traps and Sequence Heterogeneity, C. A. Brackley and M. E. Cates and D. Marenduzzo, PHYSICAL REVIEW LETTERS, 109, 168103 (2012). (DOI: 10.1103/PhysRevLett.109.168103) abstract

Tuning the band gap of bilayer graphene by ion implantation: Insight from computational studies, Shijun Zhao and Jianming Xue, PHYSICAL REVIEW B, 86, 165428 (2012). (DOI: 10.1103/PhysRevB.86.165428) abstract

Research on the effects of machining-induced subsurface damages on mono-crystalline silicon via molecular dynamics simulation, Hongwei Zhao and Chengli Shi and Peng Zhang and Lin Zhang and Hu Huang and Jiwang Yan, APPLIED SURFACE SCIENCE, 259, 66-71 (2012). (DOI: 10.1016/j.apsusc.2012.06.087) abstract

Influence of grain boundary properties on spall strength: Grain boundary energy and excess volume, S. J. Fensin and S. M. Valone and E. K. Cerreta and G. T. Gray III, JOURNAL OF APPLIED PHYSICS, 112, 083529 (2012). (DOI: 10.1063/1.4761816) abstract

Thermal and mechanical response of 0001-oriented GaN nanowires during tensile loading and unloading, Kwangsub Jung and Maenghyo Cho and Min Zhou, JOURNAL OF APPLIED PHYSICS, 112, 083522 (2012). (DOI: 10.1063/1.4759282) abstract

Thermodynamic Consistency in Variable-Level Coarse Graining of Polymeric Liquids, A. J. Clark and J. McCarty and I. Y. Lyubimov and M. G. Guenza, PHYSICAL REVIEW LETTERS, 109, 168301 (2012). (DOI: 10.1103/PhysRevLett.109.168301) abstract

OBGMX: A web-based generator of GROMACS topologies for molecular and periodic systems using the universal force field, Giovanni Garberoglio, JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 2204-2208 (2012). (DOI: 10.1002/jcc.23049) abstract

Discrete particle simulation of radial segregation in horizontally rotating drum: Effects of drum-length and non-rotating end-plates, Ram Chand and Murad Ali Khaskheli and Abdul Qadir and Baoliang Ge and Qingfan Shi, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 391, 4590-4596 (2012). (DOI: 10.1016/j.physa.2012.05.019) abstract

Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS, J. L. Aragones and C. Valeriani and C. Vega, JOURNAL OF CHEMICAL PHYSICS, 137, 146101 (2012). (DOI: 10.1063/1.4758700) abstract

Pseudo hard-sphere potential for use in continuous molecular-dynamics simulation of spherical and chain molecules, J. Jover and A. J. Haslam and A. Galindo and G. Jackson and E. A. Mueller, JOURNAL OF CHEMICAL PHYSICS, 137, 144505 (2012). (DOI: 10.1063/1.4754275) abstract

Role of Specific Cations and Water Entropy on the Stability of Branched DNA Motif Structures, Tod A. Pascal and William A. Goddard III and Prabal K. Maiti and Nagarajan Vaidehi, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 12159-12167 (2012). (DOI: 10.1021/jp306473u) abstract

Frictional Properties of Mixed Fluorocarbon/Hydrocarbon Silane Monolayers: A Simulation Study, J. Ben Lewis and Steven G. Vilt and Jose L. Rivera and G. Kane Jennings and Clare McCabe, LANGMUIR, 28, 14218-14226 (2012). (DOI: 10.1021/la3024315) abstract

Ultralow Liquid/Solid Friction in Carbon Nanotubes: Comprehensive Theory for Alcohols, Alkanes, OMCTS, and Water, Kerstin Falk and Felix Sedlmeier and Laurent Joly and Roland R. Netz and Lyderic Bocquet, LANGMUIR, 28, 14261-14272 (2012). (DOI: 10.1021/la3029403) abstract

Hydrodynamics of Capillary Imbibition under Nanoconfinement, Wylie Stroberg and Sinan Keten and Wing Kam Liu, LANGMUIR, 28, 14488-14495 (2012). (DOI: 10.1021/la302292w) abstract

Variation of Weak Polyelectrolyte Persistence Length through an Electrostatic Contour Length, Steven W. Cranford and Markus J. Buehler, MACROMOLECULES, 45, 8067-8082 (2012). (DOI: 10.1021/ma3008465) abstract

Coarse-Grained Simulation Studies of Effects of Polycation Architecture on Structure of the Polycation and Polycation-Polyanion Complexes, Robert M. Elder and Arthi Jayaraman, MACROMOLECULES, 45, 8083-8096 (2012). (DOI: 10.1021/ma3011944) abstract

Dynamics of Model lonomer Melts of Various Architectures, Lisa M. Hall and Mark J. Stevens and Amalie L. Frischknecht, MACROMOLECULES, 45, 8097-8108 (2012). (DOI: 10.1021/ma301308n) abstract

Molecular dynamics prediction of interfacial strength and validation through atomic force microscopy, Ulises Galan and Henry A. Sodano, APPLIED PHYSICS LETTERS, 101, 151603 (2012). (DOI: 10.1063/1.4758988) abstract

Nucleation-Controlled Distributed Plasticity in Penta-twinned Silver Nanowires, Tobin Filleter and Seunghwa Ryu and Keonwook Kang and Jie Yin and Rodrigo A. Bernal and Kwonnam Sohn and Shuyou Li and Jiaxing Huang and Wei Cai and Horacio D. Espinosa, SMALL, 8, 2986-2993 (2012). (DOI: 10.1002/smll.201200522) abstract

Natural stiffening increases flaw tolerance of biological fibers, Tristan Giesa and Nicola M. Pugno and Markus J. Buehler, PHYSICAL REVIEW E, 86, 041902 (2012). (DOI: 10.1103/PhysRevE.86.041902) abstract

Coarse-Grained Molecular Simulation of Self-Assembly for Nonionic Surfactants on Graphene Nanostructures, Dan Wu and Xiaoning Yang, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 12048-12056 (2012). (DOI: 10.1021/jp3043939) abstract

Tailored Reactivity of Ni+Al Nanocomposites: Microstructural Correlations, Khachatur V. Manukyan and B. Aaron Mason and Lori J. Groven and Ya-Cheng Lin and Mathew Cherukara and Steven F. Son and Alejandro Strachan and Alexander S. Mukasyan, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 21027-21038 (2012). (DOI: 10.1021/jp303407e) abstract

Friction by Shear Deformations in Multilayer Graphene, M. Reguzzoni and A. Fasolino and E. Molinari and M. C. Righi, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 21104-21108 (2012). (DOI: 10.1021/jp306929g) abstract

Competition between Collapse and Breakup in Nanometer-Sized Thin Rings Using Molecular Dynamics and Continuum Modeling, Trung Dac Nguyen and Miguel Fuentes-Cabrera and Jason D. Fowlkes and Javier A. Diez and Alejandro G. Gonzalez and Lou Kondic and Philip D. Rack, LANGMUIR, 28, 13960-13967 (2012). (DOI: 10.1021/la303093f) abstract

Schemes for and Mechanisms of Reduction in Thermal Conductivity in Nanostructured Thermoelectrics, Xiaoliang Zhang and Ming Hu and Konstantinos P. Giapis and Dimos Poulikakos, JOURNAL OF HEAT TRANSFER- TRANSACTIONS OF THE ASME, 134, 102402 (2012). (DOI: 10.1115/1.4006750) abstract

Study of Nb epitaxial growth on Cu(111) at sub-monolayer level, Cesar Clavero and Nathan P. Guisinger and Srivilliputhur G. Srinivasan and Rosa A. Lukaszew, JOURNAL OF APPLIED PHYSICS, 112, 074328 (2012). (DOI: 10.1063/1.4759119) abstract

Experimental and molecular dynamics study of the growth of crystalline TiO2, J. Houska and S. Mraz and J. M. Schneider, JOURNAL OF APPLIED PHYSICS, 112, 073527 (2012). (DOI: 10.1063/1.4757010) abstract

A band-pass filter approach within molecular dynamics for the prediction of intrinsic quality factors of nanoresonators, Ajit K. Vallabhaneni and Xiulin Ruan and Jeffrey F. Rhoads and Jayathi Murthy, JOURNAL OF APPLIED PHYSICS, 112, 074301 (2012). (DOI: 10.1063/1.4754450) abstract

Influence of rolling friction on single spout fluidized bed simulation, Christoph Goniva and Christoph Kloss and Niels G. Deen and Johannes A. M. Kuipers and Stefan Pirker, PARTICUOLOGY, 10, 582-591 (2012). (DOI: 10.1016/j.partic.2012.05.002) abstract

Atomistic characterization of pseudoelasticity and shape memory in NiTi nanopillars, Yuan Zhong and Ken Gall and Ting Zhu, ACTA MATERIALIA, 60, 6301-6311 (2012). (DOI: 10.1016/j.actamat.2012.08.004) abstract

Molecular dynamics simulation of rotational relaxation in nitrogen: Implications for rotational collision number models, Paolo Valentini and Chonglin Zhang and Thomas E. Schwartzentruber, PHYSICS OF FLUIDS, 24, 106101 (2012). (DOI: 10.1063/1.4757119) abstract

Competing deformation mechanisms in nanocrystalline metals and alloys: Coupled motion versus grain boundary sliding, Jonathan Schaefer and Karsten Albe, ACTA MATERIALIA, 60, 6076-6085 (2012). (DOI: 10.1016/j.actamat.2012.07.044) abstract

Hydrogen absorption in Pd nanoparticles of different shapes, Eduardo A. Crespo and Margarita Ruda and Susana Ramos de Debiaggi and Eduardo M. Bringa and Fabian U. Braschi and Graciela Bertolino, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 37, 14831-14837 (2012). (DOI: 10.1016/j.ijhydene.2011.12.075) abstract

Thermal Transport in Functionalized Graphene, Jeong Yun Kim and Joo- Hyoung Lee and Jeffrey C. Grossman, ACS NANO, 6, 9050-9057 (2012). (DOI: 10.1021/nn3031595) abstract

Molecular dynamics study of soft matter: Potential dependence of depletion forces, Sangrak Kim, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 61, 1102-1107 (2012). (DOI: 10.3938/jkps.61.1102) abstract

Water-Driven Cavity-Ligand Binding: Comparison of Thermodynamic Signatures from Coarse-Grained and Atomic-Level Simulations, Riccardo Baron and Valeria Molinero, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 3696-3704 (2012). (DOI: 10.1021/ct300121r) abstract

Molecular Dynamics Simulations of Star Polymeric Molecules with Diblock Arms, a Comparative Study, William C. Swope and Amber C. Carr and Amanda J. Parker and Joseph Sly and Robert D. Miller and Julia E. Rice, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 3733-3749 (2012). (DOI: 10.1021/ct300188e) abstract

Atomistic modeling of penny-shaped and through-thickness cracks in bcc iron, C. H. Ersland and I. R. Vatne and C. Thaulow, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 075004 (2012). (DOI: 10.1088/0965-0393/20/7/075004) abstract

Implicit solvent model for effective molecular dynamics simulations of systems composed of colloid nanoparticles and carbon nanotubes, Tomasz Panczyk and Pawel Szabelski and Mateusz Drach, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 383, 55-62 (2012). (DOI: 10.1016/j.jcis.2012.06.035) abstract

Inception of plasticity in copper single crystal in presence of stacking fault tetrahedra, I. Salehinia and D. F. Bahr, MATERIALS SCIENCE AND TECHNOLOGY, 28, 1141-1146 (2012). (DOI: 10.1179/1743284712Y.0000000014) abstract

Boundary treatment effects on molecular dynamics simulations of interface thermal resistance, Murat Barisik and Ali Beskok, JOURNAL OF COMPUTATIONAL PHYSICS, 231, 7881-7892 (2012). (DOI: 10.1016/j.jcp.2012.07.026) abstract

Influence of typical defects on thermal conductivity of graphene nanoribbons: An equilibrium molecular dynamics simulation, Dong Yang and Fei Ma and Yunjin Sun and Tingwei Hu and Kewei Xu, APPLIED SURFACE SCIENCE, 258, 9926-9931 (2012). (DOI: 10.1016/j.apsusc.2012.06.052) abstract

Dendrimer building toolkit: Model building and characterization of various dendrimer architectures, Vishal Maingi and Vaibhav Jain and Prasad V. Bharatam and Prabal K. Maiti, JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 1997-2011 (2012). (DOI: 10.1002/jcc.23031) abstract

Comparing the effects of dispersed Stone-Thrower-Wales defects and double vacancies on the thermal conductivity of graphene nanoribbons, Jing Jie Yeo and Zishun Liu and Teng Yong Ng, NANOTECHNOLOGY, 23, 385702 (2012). (DOI: 10.1088/0957-4484/23/38/385702) abstract

Molecular dynamics of irradiation-induced defect production in GaN nanowires, Wei Ren and Antti Kuronen and Kai Nordlund, PHYSICAL REVIEW B, 86, 104114 (2012). (DOI: 10.1103/PhysRevB.86.104114) abstract

Length-dependent thermal conductivity of single extended polymer chains, Jun Liu and Ronggui Yang, PHYSICAL REVIEW B, 86, 104307 (2012). (DOI: 10.1103/PhysRevB.86.104307) abstract

Effects of weak disorder on stress-wave anisotropy in centered square nonlinear granular crystals, A. Leonard and C. Daraio and A. Awasthi and P. Geubelle, PHYSICAL REVIEW E, 86, 031305 (2012). (DOI: 10.1103/PhysRevE.86.031305) abstract

Transformation of non-orthogonal X-junction of single-walled carbon nanotubes into parallel junction by heating, Xueming Yang and Pu Zhang and Zhonghe Han and Dongci Chen and Albert C. To, CHEMICAL PHYSICS LETTERS, 547, 42-46 (2012). (DOI: 10.1016/j.cplett.2012.08.008) abstract

Electron Transfer Reaction Dynamics of p-Nitroaniline in Water from Liquid to Supercritical Conditions, Koji Osawa and Masahide Terazima and Yoshifumi Kimura, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 11508-11516 (2012). (DOI: 10.1021/jp305970r) abstract

Insights into the Charge Carrier Terahertz Mobility in Polyfluorenes from Large-Scale Atomistic Simulations and Time-Resolved Terahertz Spectroscopy, Nenad Vukmirovic and Carlito S. Ponseca Jr. and Hynek Nemec and Arkady Yartsev and Villy Sundstrom, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 19665-19672 (2012). (DOI: 10.1021/jp3055262) abstract

Structure of the Clathrate/Solution Interface and Mechanism of Cross- Nucleation of Clathrate Hydrates, Andrew H. Nguyen and Liam C. Jacobson and Valeria Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 19828-19838 (2012). (DOI: 10.1021/jp305468s) abstract

Application of the wavelet transform to nanoscale thermal transport, Christopher H. Baker and Donald A. Jordan and Pamela M. Norris, PHYSICAL REVIEW B, 86, 104306 (2012). (DOI: 10.1103/PhysRevB.86.104306) abstract

Molecular Dynamics simulation of electrical field induced conformational transition and associated frictional performance of monomolecular films, X. Ma and Pranav Shrotriya, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, 375306 (2012). (DOI: 10.1088/0022-3727/45/37/375306) abstract

Computational study of thermal dependence of accommodation coefficients in a nano-channel and the prediction of velocity profiles, Sooraj K. Prabha and Sarith P. Sathian, COMPUTERS & FLUIDS, 68, 47-53 (2012). (DOI: 10.1016/j.compfluid.2012.07.021) abstract

Buckling instability of carbon nanoscrolls, Zhao Zhang and Yinjun Huang and Teng Li, JOURNAL OF APPLIED PHYSICS, 112, 063515 (2012). (DOI: 10.1063/1.4754312) abstract

Isotope fractionation by diffusion in silicate melts: Insights from molecular dynamics simulations, Gaurav Goel and Liqun Zhang and Daniel J. Lacks and James A. Van Orman, GEOCHIMICA ET COSMOCHIMICA ACTA, 93, 205-213 (2012). (DOI: 10.1016/j.gca.2012.07.008) abstract

Anisotropy in the dielectric spectrum of hydration water and its relation to water dynamics, Stephan Gekle and Roland R. Netz, JOURNAL OF CHEMICAL PHYSICS, 137, 104704 (2012). (DOI: 10.1063/1.4749380) abstract

Charge renormalization of bilayer elastic properties, Rastko Sknepnek and Graziano Vernizzi and Monica Olvera de la Cruz, JOURNAL OF CHEMICAL PHYSICS, 137, 104905 (2012). (DOI: 10.1063/1.4751481) abstract

Decay Kinetics of Cluster-Beam-Deposited Metal Particles, Niklas Groenhagen and Tommi T. Jaervi and Natalie Miroslawski and Heinz Hoevel and Michael Moseler, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 19327-19334 (2012). (DOI: 10.1021/jp305089d) abstract

Topological Jamming of Spontaneously Knotted Polyelectrolyte Chains Driven Through a Nanopore, A. Rosa and M. Di Ventra and C. Micheletti, PHYSICAL REVIEW LETTERS, 109, 118301 (2012). (DOI: 10.1103/PhysRevLett.109.118301) abstract

Coarse-grained modeling of model poly(urethane urea)s: Microstructure and interface aspects, Tanya L. Chantawansri and Yelena R. Sliozberg and Jan W. Andzelm and Alex J. Hsieh, POLYMER, 53, 4512-4524 (2012). (DOI: 10.1016/j.polymer.2012.07.056) abstract

Nanoscale mechanisms of surface stress and morphology evolution in FCC metals under noble-gas ion bombardments, Sang-Pil Kim and Huck Beng Chew and Eric Chason and Vivek B. Shenoy and Kyung-Suk Kim, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 468, 2550-2573 (2012). (DOI: 10.1098/rspa.2012.0042) abstract

Effect of grafting on nanoparticle segregation in polymer/nanoparticle blends near a substrate, Venkat Padmanabhan, JOURNAL OF CHEMICAL PHYSICS, 137, 094907 (2012). (DOI: 10.1063/1.4749383) abstract

Direct first-principles chemical potential calculations of liquids, Qi-Jun Hong and Axel van de Walle, JOURNAL OF CHEMICAL PHYSICS, 137, 094114 (2012). (DOI: 10.1063/1.4749287) abstract

Coarse-graining MARTINI model for molecular-dynamics simulations of the wetting properties of graphitic surfaces with non-ionic, long-chain, and T-shaped surfactants, Danilo Sergi and Giulio Scocchi and Alberto Ortona, JOURNAL OF CHEMICAL PHYSICS, 137, 094904 (2012). (DOI: 10.1063/1.4747827) abstract

Thermal conductance at the interface between crystals using equilibrium and nonequilibrium molecular dynamics, Samy Merabia and Konstantinos Termentzidis, PHYSICAL REVIEW B, 86, 094303 (2012). (DOI: 10.1103/PhysRevB.86.094303) abstract

Shear Flow of Non-Brownian Suspensions Close to Jamming, Bruno Andreotti and Jean-Louis Barrat and Claus Heussinger, PHYSICAL REVIEW LETTERS, 109, 105901 (2012). (DOI: 10.1103/PhysRevLett.109.105901) abstract

Adsorption of colloid nanoparticles on carbon nanotubes studied by means of molecular dynamics simulations, Tomasz Panczyk and Wladyslaw Rudzinski and Anna Jagusiak, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 409, 149-158 (2012). (DOI: 10.1016/j.colsurfa.2012.06.013) abstract

Calculation of the effective diffusion coefficient for random wear surface migration on different scales, A. I. Dmitriev, PHYSICAL MESOMECHANICS, 15, 333-336 (2012). (DOI: 10.1134/S1029959912030162) abstract

MOLECULAR DYNAMICS-BASED CONTINUUM MODELS FOR THE LINEAR ELASTICITY OF NANOFILMS AND NANOWIRES WITH ANISOTROPIC SURFACE EFFECTS, Wonbae Kim and Seung Yun Rhee and Maenghyo Cho, JOURNAL OF MECHANICS OF MATERIALS AND STRUCTURES, 7, 613-639 (2012). (DOI: 10.2140/jomms.2012.7.613) abstract

Implementation of the force decomposition machine for molecular dynamics simulations, Urban Borstnik and Benjamin T. Miller and Bernard R. Brooks and Dusanka Janezic, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 38, 243-247 (2012). (DOI: 10.1016/j.jmgm.2012.06.015) abstract

Heat welding of non-orthogonal X-junction of single-walled carbon nanotubes, Xueming Yang and Zhonghe Han and Yonghua Li and Dongci Chen and Pu Zhang and Albert C. To, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 46, 30-32 (2012). (DOI: 10.1016/j.physe.2012.08.015) abstract

Parametric Study of ReaxFF Simulation Parameters for Molecular Dynamics Modeling of Reactive Carbon Gases, Benjamin D. Jensen and Ananyo Bandyopadhyay and Kristopher E. Wise and Gregory M. Odegard, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 3003-3008 (2012). (DOI: 10.1021/ct300491d) abstract

First-Principles Predictions of Thermoelectric Figure of Merit for Organic Materials: Deformation Potential Approximation, Jianming Chen and Dong Wang and Zhigang Shuai, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 3338-3347 (2012). (DOI: 10.1021/ct3004436) abstract

Strictly two-dimensional self-avoiding walks: Thermodynamic properties revisited, N. Schulmann and H. Xu and H. Meyer and P. Polinska and J. Baschnagel and J. P. Wittmer, EUROPEAN PHYSICAL JOURNAL E, 35, 93 (2012). (DOI: 10.1140/epje/i2012-12093-x) abstract

Equilibrium molecular dynamics determination of thermal conductivity for multi-component systems, Hasan Babaei and Pawel Keblinski and Jay M. Khodadadi, JOURNAL OF APPLIED PHYSICS, 112, 054310 (2012). (DOI: 10.1063/1.4749265) abstract

Thermal conductance at atomically clean and disordered silicon/aluminum interfaces: A molecular dynamics simulation study, Woon Ih Choi and Kwiseon Kim and Sreekant Narumanchi, JOURNAL OF APPLIED PHYSICS, 112, 054305 (2012). (DOI: 10.1063/1.4748872) abstract

Effect of nanopatterns on Kapitza resistance at a water-gold interface during boiling: A molecular dynamics study, Han Hu and Ying Sun, JOURNAL OF APPLIED PHYSICS, 112, 053508 (2012). (DOI: 10.1063/1.4749393) abstract

Amorphization of silicon induced by nanodroplet impact: A molecular dynamics study, Fernan Saiz and Manuel Gamero-Castano, JOURNAL OF APPLIED PHYSICS, 112, 054302 (2012). (DOI: 10.1063/1.4748177) abstract

Molecular dynamics simulations of ion range profiles for heavy ions in light targets, C. Lan and J. M. Xue and Y. Zhang and J. R. Morris and Z. Zhu and Y. Gao and Y. G. Wang and S. Yan and W. J. Weber, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 286, 45-50 (2012). (DOI: 10.1016/j.nimb.2012.01.020) abstract

A New Method for the Design and Selection of Premium/Woven Sand Screens, Somnath Mondal and Mukul M. Sharma and Richard M. Hodge and Rajesh A. Chanpura and Mehmet Parlar and Joseph A. Ayoub, SPE DRILLING & COMPLETION, 27, 406-415 (2012). abstract

Origin of hydrogen embrittlement in vanadium-based hydrogen separation membranes, Won-Seok Ko and Jong Bae Jeon and Jae-Hyeok Shim and Byeong- Joo Lee, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 37, 13583-13593 (2012). (DOI: 10.1016/j.ijhydene.2012.06.075) abstract

Flaw Insensitive Fracture in Nanocrystalline Graphene, Teng Zhang and Xiaoyan Li and Sara Kadkhodaei and Huajian Gao, NANO LETTERS, 12, 4605-4610 (2012). (DOI: 10.1021/nl301908b) abstract

Molecular dynamics simulation analysis of hydration effects on microstructure and transport dynamics in sulfonated poly(2,6-dimethyl-1,4-phenylene oxide) fuel cell membranes, Ghasem Bahlakeh and Manouchehr Nikazar, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 37, 12714-12724 (2012). (DOI: 10.1016/j.ijhydene.2012.06.034) abstract

Force-field derivation and atomistic simulation of HMX-TATB-graphite mixture explosives, Y. Long and Y. G. Liu and F. D. Nie and J. Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 065010 (2012). (DOI: 10.1088/0965-0393/20/6/065010) abstract

The nature of strength enhancement and weakening by pentagon-heptagon defects in graphene, Yujie Wei and Jiangtao Wu and Hanqing Yin and Xinghua Shi and Ronggui Yang and Mildred Dresselhaus, NATURE MATERIALS, 11, 759-763 (2012). (DOI: 10.1038/NMAT3370) abstract

Preparation of hydrosol suspensions of elemental and core-shell nanoparticles by co-deposition with water vapour from the gas-phase in ultra-high vacuum conditions, Chris Binns and Pilar Prieto and Stephen Baker and Paul Howes and Ruggero Dondi and Glenn Burley and Leonardo Lari and Roland Kroeger and Andrew Pratt and Sitki Aktas and John K. Mellon, JOURNAL OF NANOPARTICLE RESEARCH, 14, 1136 (2012). (DOI: 10.1007/s11051-012-1136-6) abstract

Length scale effects of friction in particle compaction using atomistic simulations and a friction scaling model, T. W. Stone and M. F. Horstemeyer, JOURNAL OF NANOPARTICLE RESEARCH, 14, 1121 (2012). (DOI: 10.1007/s11051-012-1121-0) abstract

A survey of computational molecular science using graphics processing units, M. J. Harvey and Gianni De Fabritiis, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2, 734-742 (2012). (DOI: 10.1002/wcms.1101) abstract

Atomistic simulation study of tensile deformation in bulk nanocrystalline bcc iron, Yuan FuPing, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 55, 1657-1663 (2012). (DOI: 10.1007/s11433-012-4830-6) abstract

A high performance scientific cloud computing environment for materials simulations, K. Jorissen and F. D. Vila and J. J. Rehr, COMPUTER PHYSICS COMMUNICATIONS, 183, 1911-1919 (2012). (DOI: 10.1016/j.cpc.2012.04.010) abstract

The effect of loading on surface roughness at the atomistic level, Peter Spijker and Guillaume Anciaux and Jean-Francois Molinari, COMPUTATIONAL MECHANICS, 50, 273-283 (2012). (DOI: 10.1007/s00466-011-0574-9) abstract

Molecular dynamics analysis of the crystallization of an overcooled aluminum melt, G. E. Norman and V. V. Pisarev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 86, 1447-1452 (2012). (DOI: 10.1134/S0036024412090075) abstract

An atomistic study of the abrasive wear and failure of graphene sheets when used as a solid lubricant and a comparison to diamond-like-carbon coatings, Emil J. Sandoz-Rosado and Ottman A. Tertuliano and Elon J. Terrell, CARBON, 50, 4078-4084 (2012). (DOI: 10.1016/j.carbon.2012.04.055) abstract

Temperature dependence of thermal conductance between aluminum and water, H. Sam Huang and Ajit K. Roy and Vikas Varshney and Jennifer L. Wohlwend and Shawn A. Putnam, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 59, 17-20 (2012). (DOI: 10.1016/j.ijthermalsci.2012.04.016) abstract

Atomistic simulation of the deformation mechanism during nanoindentation of gamma titanium aluminide, Claudio J. DaSilva and Jose P. Rino, COMPUTATIONAL MATERIALS SCIENCE, 62, 1-5 (2012). (DOI: 10.1016/j.commatsci.2012.04.046) abstract

Activation energy for nucleation of partial dislocation from grain boundaries, M. G. McPhie and S. Berbenni and M. Cherkaoui, COMPUTATIONAL MATERIALS SCIENCE, 62, 169-174 (2012). (DOI: 10.1016/j.commatsci.2012.05.039) abstract

Tensile mechanical behaviors of cubic silicon carbide thin films, Wen- Xiu Wang and Li-Sha Niu and Yang-Yang Zhang and En-Qiang Lin, COMPUTATIONAL MATERIALS SCIENCE, 62, 195-202 (2012). (DOI: 10.1016/j.commatsci.2012.05.035) abstract

Mechanical properties and failure mechanism of wood cell wall layers, Qian Deng and Shi Li and Youping Chen, COMPUTATIONAL MATERIALS SCIENCE, 62, 221-226 (2012). (DOI: 10.1016/j.commatsci.2012.05.050) abstract

Techniques to accelerate convergence of stress-controlled molecular dynamics simulations of dislocation motion, David Cereceda and J. Manuel Perlado and Jaime Marian, COMPUTATIONAL MATERIALS SCIENCE, 62, 272-275 (2012). (DOI: 10.1016/j.commatsci.2012.05.005) abstract

A quantitative assessment of nanometric machinability of major polytypes of single crystal silicon carbide, Xichun Luo and Saurav Goel and Robert L. Reuben, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 32, 3423-3434 (2012). (DOI: 10.1016/j.jeurceramsoc.2012.04.016) abstract

Role of nanostructure on reaction and transport in Ni/Al intermolecular reactive composites, Mathew J. Cherukara and Karthik Guda Vishnu and Alejandro Strachan, PHYSICAL REVIEW B, 86, 075470 (2012). (DOI: 10.1103/PhysRevB.86.075470) abstract

Self-organization of amphiphilic macromolecules with local helix structure in concentrated solutions, M. K. Glagolev and V. V. Vasilevskaya and A. R. Khokhlov, JOURNAL OF CHEMICAL PHYSICS, 137, 084901 (2012). (DOI: 10.1063/1.4745480) abstract

Molecular mass dependence of point-to-set correlation length scale in polymers, Ben Hanson and Victor Pryamitsyn and Venkat Ganesan, JOURNAL OF CHEMICAL PHYSICS, 137, 084904 (2012). (DOI: 10.1063/1.4745481) abstract

A molecular dynamics study to determine the solid-liquid interfacial tension using test area simulation method (TASM), Anjan R. Nair and Sarith P. Sathian, JOURNAL OF CHEMICAL PHYSICS, 137, 084702 (2012). (DOI: 10.1063/1.4746750) abstract

Vapor-liquid phase coexistence and transport properties of two- dimensional oligomers, Tarak K. Patra and Abhiram Hens and Jayant K. Singh, JOURNAL OF CHEMICAL PHYSICS, 137, 084701 (2012). (DOI: 10.1063/1.4747195) abstract

Study of the Polymer Length Dependence of the Single Chain Transition Temperature in Syndiotactic Poly(N-isopropylacrylamide) Oligomers in Water, Ashley K. Tucker and Mark J. Stevens, MACROMOLECULES, 45, 6697-6703 (2012). (DOI: 10.1021/ma300729z) abstract

Small-scale effect on the mechanical properties of metallic nanotubes, Jin Zhang and Chengyuan Wang and Rajib Chowdhury and Sondipon Adhikari, APPLIED PHYSICS LETTERS, 101, 093109 (2012). (DOI: 10.1063/1.4748975) abstract

Seamless elastic boundaries for atomistic calculations, Lars Pastewka and Tristan A. Sharp and Mark O. Robbins, PHYSICAL REVIEW B, 86, 075459 (2012). (DOI: 10.1103/PhysRevB.86.075459) abstract

A New Hypothesis for the Dissolution Mechanism of Silicates, James D. Kubicki and Jorge O. Sofo and Adam A. Skelton and Andrei V. Bandura, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 17479-17491 (2012). (DOI: 10.1021/jp300623v) abstract

Molecular Dynamics Studies of Dislocations in CdTe Crystals from a New Bond Order Potential, Xiaowang Zhou and Donald K. Ward and Bryan M. Wong and F. Patrick Doty and Jonathan A. Zimmerman, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 17563-17571 (2012). (DOI: 10.1021/jp3039626) abstract

Effect of Electric Field on Water Confined in Graphite and Mica Pores, Rajat Srivastava and Jayant K. Singh and Peter T. Cummings, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 17594-17603 (2012). (DOI: 10.1021/jp304144s) abstract

A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids, Yong Zhang and Edward J. Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 10036-10048 (2012). (DOI: 10.1021/jp3037999) abstract

Mechanical properties of graphynes under tension: A molecular dynamics study, Y. Y. Zhang and Q. X. Pei and C. M. Wang, APPLIED PHYSICS LETTERS, 101, 081909 (2012). (DOI: 10.1063/1.4747719) abstract

Dispersion-Corrected Density Functional Theory and Classical Force Field Calculations of Water Loading on a Pyrophyllite(001) Surface, Guozhen Zhang and W. A. Al-Saidi and Evgeniy M. Myshakin and Kenneth D. Jordan, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 17134-17141 (2012). (DOI: 10.1021/jp305801d) abstract

The Effects of Chloride Binding on the Behavior of Cellulose-Derived Solutes in the Ionic Liquid 1-Butyl-3-methylimidazolium Chloride, Brooks D. Rabideau and Ahmed E. Ismail, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 9732-9743 (2012). (DOI: 10.1021/jp305469p) abstract

Thermal transport in graphene supported on copper, Liang Chen and Satish Kumar, JOURNAL OF APPLIED PHYSICS, 112, 043502 (2012). (DOI: 10.1063/1.4740071) abstract

Effects of interfacial bonding in the Si-carbon nanotube nanocomposite: A molecular dynamics approach, Byung-Hyun Kim and Kwang-Ryeol Lee and Yong-Chae Chung and June Gunn Lee, JOURNAL OF APPLIED PHYSICS, 112, 044312 (2012). (DOI: 10.1063/1.4748133) abstract

Deformation mechanisms, size effects, and strain hardening in nanoscale metallic multilayers under nanoindentation, S. Shao and H. M. Zbib and I. N. Mastorakos and D. F. Bahr, JOURNAL OF APPLIED PHYSICS, 112, 044307 (2012). (DOI: 10.1063/1.4748149) abstract

Translocation of a heterogeneous polymer, Stephen Mirigian and Yanbo Wang and Murugappan Muthukumar, JOURNAL OF CHEMICAL PHYSICS, 137, 064904 (2012). (DOI: 10.1063/1.4742970) abstract

General solution to the electric double layer with discrete interfacial charges, S. Vangaveti and A. Travesset, JOURNAL OF CHEMICAL PHYSICS, 137, 064708 (2012). (DOI: 10.1063/1.4739300) abstract

Cation Coordination and Motion in a Poly(ethylene oxide)-Based Single Ion Conductor, Kan-Ju Lin and Janna K. Maranas, MACROMOLECULES, 45, 6230-6240 (2012). (DOI: 10.1021/ma300716h) abstract

Role of proton ordering in adsorption preference of polar molecule on ice surface, Zhaoru Sun and Ding Pan and Limei Xu and Enge Wang, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 109, 13177-13181 (2012). (DOI: 10.1073/pnas.1206879109) abstract

Two-phase simulation of the crystalline silicon melting line at pressures from-1 to 3 GPa, V. S. Dozhdikov and A. Yu. Basharin and P. R. Levashov, JOURNAL OF CHEMICAL PHYSICS, 137, 054502 (2012). (DOI: 10.1063/1.4739085) abstract

Adhesion Mechanisms of the Contact Interface of TiO2 Nanoparticles in Films and Aggregates, S. Salameh and J. Schneider and Jens Laube and A. Alessandrini and P. Facci and J. W. Seo and L. Colombi Ciacchi and L. Maedler, LANGMUIR, 28, 11457-11464 (2012). (DOI: 10.1021/la302242s) abstract

Size-dependent hardness of nanoscale metallic contacts from molecular dynamics simulations, Hojin Kim and Alejandro Strachan, PHYSICAL REVIEW B, 86, 064101 (2012). (DOI: 10.1103/PhysRevB.86.064101) abstract

Variable Charge Reactive Potential for Hydrocarbons to Simulate Organic-Copper Interactions, Tao Liang and Bryce Devine and Simon R. Phillpot and Susan B. Sinnott, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 7976-7991 (2012). (DOI: 10.1021/jp212083t) abstract

Combined Application of High-Field Diffusion NMR and Molecular Dynamics Simulations To Study Dynamics in a Mixture of Carbon Dioxide and an Imidazolium-Based Ionic Liquid, Eric D. Hazelbaker and Samir Budhathoki and Aakanksha Katihar and Jindal K. Shah and Edward J. Maginn and Sergey Vasenkov, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 9141-9151 (2012). (DOI: 10.1021/jp304528d) abstract

Deswelling Mechanisms of Surface-Grafted Poly(NIPAAm) Brush: Molecular Dynamics Simulation Approach, Seung Geol Lee and Tod A. Pascal and Wonsang Koh and Giuseppe F. Brunello and William A. Goddard III and Seung Soon Jang, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 15974-15985 (2012). (DOI: 10.1021/jp301610b) abstract

Assessment of Common Simulation Protocols for Simulations of Nanopores, Membrane Proteins, and Channels, Jirasak Wong-ekkabut and Mikko Karttunen, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 2905-2911 (2012). (DOI: 10.1021/ct3001359) abstract

Adaptive thermo-fluid moving boundary computations for interfacial dynamics, Chih-Kuang Kuan and Jaeheon Sim and Wei Shyy, ACTA MECHANICA SINICA, 28, 999-1021 (2012). (DOI: 10.1007/s10409-012-0126-3) abstract

The "Inverse Hall-Petch" effect on the impact response of single crystal copper, Zhen Chen and Shan Jiang and Yong Gan, ACTA MECHANICA SINICA, 28, 1042-1048 (2012). (DOI: 10.1007/s10409-012-0127-2) abstract

Combined grain size, strain rate and loading condition effects on mechanical behavior of nanocrystalline Cu under high strain rates, Lu- Ming Shen, ACTA MECHANICA SINICA, 28, 1125-1132 (2012). (DOI: 10.1007/s10409-012-0140-5) abstract

An analytical molecular mechanics model for the elastic properties of crystalline polyethylene, Junhua Zhao and Wanlin Guo and Timon Rabczuk, JOURNAL OF APPLIED PHYSICS, 112, 033516 (2012). (DOI: 10.1063/1.4745035) abstract

Finite size effect on the piezoelectric properties of ZnO nanobelts: A molecular dynamics approach, K. Momeni and Gregory M. Odegard and Reza S. Yassar, ACTA MATERIALIA, 60, 5117-5124 (2012). (DOI: 10.1016/j.actamat.2012.06.041) abstract

Heterogeneous Coordination Environments in Lithium-Neutralized Ionomers Identified Using H-1 and Li-7 MAS NMR, Todd M. Alam and Janelle E. Jenkins and Dan S. Bolintineanu and Mark J. Stevens and Amalie L. Frischknecht and C. Francisco Buitrago and Karen I. Winey and Kathleen L. Opper and Kenneth B. Wagener, MATERIALS, 5, 1508-1527 (2012). (DOI: 10.3390/ma5081508) abstract

Irradiation Induced Grain Boundary Flow-A New Creep Mechanism at the Nanoscale, Yinon Ashkenazy and Robert S. Averback, NANO LETTERS, 12, 4084-4089 (2012). (DOI: 10.1021/nl301554k) abstract

In Situ Atomic Force Microscopy Tip-Induced Deformations and Raman Spectroscopy Characterization of Single-Wall Carbon Nanotubes, P. T. Araujo and N. M. Barbosa Neto and H. Chacham and S. S. Carara and J. S. Soares and A. D. Souza and L. G. Cancado and A. B. de Oliveira and R. J. C. Batista and E. Joselevich and M. S. Dresselhaus and A. Jorio, NANO LETTERS, 12, 4110-4116 (2012). (DOI: 10.1021/nl3016347) abstract

Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium-enamine conversion in a proline-catalyzed reaction, Pierre O. Hubin and Denis Jacquemin and Laurence Leherte and Jean-Marie Andre and Adri C. T. van Duin and Daniel P. Vercauteren, THEORETICAL CHEMISTRY ACCOUNTS, 131, 1261 (2012). (DOI: 10.1007/s00214-012-1261-4) abstract

Molecular models of birnessite and related hydrated layered minerals, Randall T. Cygan and Jeffrey E. Post and Peter J. Heaney and James D. Kubicki, AMERICAN MINERALOGIST, 97, 1505-1514 (2012). (DOI: 10.2138/am.2012.3957) abstract

Estimating the In-Plane Young's Modulus of Polycrystalline Films in MEMS, Patrick R. Cantwell and Hojin Kim and Matthew M. Schneider and Hao-Han Hsu and Dimitrios Peroulis and Eric A. Stach and Alejandro Strachan, JOURNAL OF MICROELECTROMECHANICAL SYSTEMS, 21, 840-849 (2012). (DOI: 10.1109/JMEMS.2012.2191939) abstract

Diffraction Anomalous Fine Structure study and atomistic simulation of Ge/Si nanoislands, N. A. Katcho and M. -I. Richard and M. G. Proietti and H. Renevier and C. Leclere and V. Favre-Nicolin and J. J. Zhang and G. Bauer, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 284, 58-63 (2012). (DOI: 10.1016/j.nimb.2011.08.003) abstract

From microhydration to bulk hydration of Sr2+ metal ion: DFT, MP2 and molecular dynamics study, Anil Boda and Sulagna De and Sk Musharaf Ali and Srinivas Tulishetti and Sandip Khan and Jayant K. Singh, JOURNAL OF MOLECULAR LIQUIDS, 172, 110-118 (2012). (DOI: 10.1016/j.molliq.2012.05.006) abstract

A new method to characterize medium range order in metallic glasses, S. P. Pan and J. Y. Qin and W. M. Wang and T. K. Gu, JOURNAL OF NON- CRYSTALLINE SOLIDS, 358, 1873-1875 (2012). (DOI: 10.1016/j.jnoncrysol.2012.05.037) abstract

Molecular dynamics study on the thermal conductivity and mechanical properties of boron doped graphene, Bohayra Mortazavi and Said Ahzi, SOLID STATE COMMUNICATIONS, 152, 1503-1507 (2012). (DOI: 10.1016/j.ssc.2012.04.048) abstract

Theoretical and experimental study of the thermal conductivity of nanoporous media, Jiang PeiXue and Xiang Heng and Xu RuiNa, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 55, 2140-2147 (2012). (DOI: 10.1007/s11431-012-4865-y) abstract

Chemical bonding assisted damage production in single-walled carbon nanotubes induced by low-energy ions, Shijun Zhao and Jianming Xue and Yugang Wang and Sha Yan, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 108, 313-320 (2012). (DOI: 10.1007/s00339-012-6955-x) abstract

Stress-induced annihilation of Stone-Wales defects in graphene nanoribbons, Y. J. Sun and F. Ma and D. Y. Ma and K. W. Xu and Paul K. Chu, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, 305303 (2012). (DOI: 10.1088/0022-3727/45/30/305303) abstract

The mechanical responses of tilted and non-tilted grain boundaries in graphene, Young In Jhon and Shou-En Zhu and Jong-Hyun Ahn and Myung S. Jhon, CARBON, 50, 3708-3716 (2012). (DOI: 10.1016/j.carbon.2012.03.044) abstract

Investigations of microstructured behaviors of magnetorheological suspensions, Yong-Bo Peng and Roger Ghanem and Jie Li, JOURNAL OF INTELLIGENT MATERIAL SYSTEMS AND STRUCTURES, 23, 1351-1370 (2012). (DOI: 10.1177/1045389X12447288) abstract

Molecular dynamics simulations of He bubble nucleation at grain boundaries, Yongfeng Zhang and Paul C. Millett and Michael Tonks and Liangzhe Zhang and Bulent Biner, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, 305005 (2012). (DOI: 10.1088/0953-8984/24/30/305005) abstract

Molecular dynamics simulation study of the diamond D-5 substructures, Anahita Kyani and Mircea V. Diudea, CENTRAL EUROPEAN JOURNAL OF CHEMISTRY, 10, 1028-1033 (2012). (DOI: 10.2478/s11532-012-0013-6) abstract

Mechanical properties of graphyne and its family - A molecular dynamics investigation, Yulin Yang and Xinmiao Xu, COMPUTATIONAL MATERIALS SCIENCE, 61, 83-88 (2012). (DOI: 10.1016/j.commatsci.2012.03.052) abstract

Molecular dynamics simulations of mechanical properties for Cu(001)/Ni(001) twist boundaries, S. D. Chen and Y. K. Zhou and A. K. Soh, COMPUTATIONAL MATERIALS SCIENCE, 61, 239-242 (2012). (DOI: 10.1016/j.commatsci.2012.04.035) abstract

A unified spatio-temporal parallelization framework for accelerated Monte Carlo radiobiological modeling of electron tracks and subsequent radiation chemistry, Georgios Kalantzis and Dimitrios Emfietzoglou and Panagiotis Hadjidoukas, COMPUTER PHYSICS COMMUNICATIONS, 183, 1683-1695 (2012). (DOI: 10.1016/j.cpc.2012.03.008) abstract

LAMMPS framework for dynamic bonding and an application modeling DNA, Carsten Svaneborg, COMPUTER PHYSICS COMMUNICATIONS, 183, 1793-1802 (2012). (DOI: 10.1016/j.cpc.2012.03.005) abstract

Tuning thermal conductivity of bilayer graphene by inter-layer sp(3) bonding: A molecular dynamics study, A. Rajabpour and S. M. Vaez Allaei, APPLIED PHYSICS LETTERS, 101, 053115 (2012). (DOI: 10.1063/1.4740259) abstract

Competing elastic and adhesive interactions govern deformation behaviors of aligned carbon nanotube arrays, Xiaodong Yang and Pengfei He and Huajian Gao, APPLIED PHYSICS LETTERS, 101, 053105 (2012). (DOI: 10.1063/1.4739414) abstract

Dynamical simulation of dipolar Janus colloids: Equilibrium structure and thermodynamics, Matthew C. Hagy and Rigoberto Hernandez, JOURNAL OF CHEMICAL PHYSICS, 137, 044505 (2012). (DOI: 10.1063/1.4737432) abstract

Phase diagram of supercooled water confined to hydrophilic nanopores, David T. Limmer and David Chandler, JOURNAL OF CHEMICAL PHYSICS, 137, 044509 (2012). (DOI: 10.1063/1.4737907) abstract

Interfacial properties of free-standing poly(3-hexylthiophene) films, Yeneneh Y. Yimer and Ali Dhinojwala and Mesfin Tsige, JOURNAL OF CHEMICAL PHYSICS, 137, 044703 (2012). (DOI: 10.1063/1.4736571) abstract

Coarse-Grained Modeling of Simple Molecules at Different Resolutions in the Absence of Good Sampling, Luca Larini and Joan-Emma Shea, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 8337-8349 (2012). (DOI: 10.1021/jp2097263) abstract

AWSEM-MD: Protein Structure Prediction Using Coarse-Grained Physical Potentials and Bioinformatically Based Local Structure Biasing, Aram Davtyan and Nicholas P. Schafer and Weihua Zheng and Cecilia Clementi and Peter G. Wolynes and Garegin A. Papoian, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 8494-8503 (2012). (DOI: 10.1021/jp212541y) abstract

Tunable Wetting of Surfaces with Ionic Functionalities, Davide Vanzo and Dusan Bratko and Alenka Luzar, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 15467-15473 (2012). (DOI: 10.1021/jp30443841) abstract

Cassie-Baxter and Wenzel States on a Nanostructured Surface: Phase Diagram, Metastabilities, and Transition Mechanism by Atomistic Free Energy Calculations, Alberto Giacomello and Simone Meloni and Mauro Chinappi and Carlo Massimo Casciola, LANGMUIR, 28, 10764-10772 (2012). (DOI: 10.1021/la3018453) abstract

Contact Mechanics of Nanoparticles, Jan-Michael Y. Carrillo and Andrey V. Dobrynin, LANGMUIR, 28, 10881-10890 (2012). (DOI: 10.1021/la301657c) abstract

Nanoparticle Shape Improves Delivery: Rational Coarse Grain Molecular Dynamics (rCG-MD) of Taxol in Worm-Like PEG-PCL Micelles, Sharon M. Loverde and Michael L. Klein and Dennis E. Discher, ADVANCED MATERIALS, 24, 3823-3830 (2012). (DOI: 10.1002/adma.201103192) abstract

Thermal conductivity, shear viscosity and specific heat of rigid water models, Yijin Mao and Yuwen Zhang, CHEMICAL PHYSICS LETTERS, 542, 37-41 (2012). (DOI: 10.1016/j.cplett.2012.05.044) abstract

Molecular modeling of mechanical stresses on proteins in glassy matrices: Formalism, Harold W. Hatch and Pablo G. Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 137, 035103 (2012). (DOI: 10.1063/1.4734007) abstract

Wettability of pristine and alkyl-functionalized graphane, Davide Vanzo and Dusan Bratko and Alenka Luzar, JOURNAL OF CHEMICAL PHYSICS, 137, 034707 (2012). (DOI: 10.1063/1.4732520) abstract

Effect of SiO2 substrate on the irradiation-assisted manipulation of supported graphene: a molecular dynamics study, Shijun Zhao and Jianming Xue and Yugang Wang and Sha Yan, NANOTECHNOLOGY, 23, 285703 (2012). (DOI: 10.1088/0957-4484/23/28/285703) abstract

Coarse-Grained Modeling of the Self-Association of Therapeutic Monoclonal Antibodies, Anuj Chaudhri and Isidro E. Zarraga and Tim J. Kamerzell and J. Paul Brandt and Thomas W. Patapoff and Steven J. Shire and Gregory A. Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 8045-8057 (2012). (DOI: 10.1021/jp301140u) abstract

Quantum Dynamics of Light-Induced Charge Injection in a Model Dye- Nanoparticle Complex, Christian F. A. Negre and Valeria C. Fuertes and M. Belen Oviedo and Fabiana Y. Oliva and Cristian G. Sanchez, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 14748-14753 (2012). (DOI: 10.1021/jp210248k) abstract

Molecular Dynamics Simulations of Organic Photovoltaic Materials: Structure and Dynamics of Oligothiophene, S. Y. Reddy and Vikram K. Kuppa, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 14873-14882 (2012). (DOI: 10.1021/jp212548r) abstract

Molecular Dynamics Simulations of Structural and Mechanical Properties of Muscovite: Pressure and Temperature Effects, Stephanie L. Teich- McGoldrick and Jeffery A. Greathouse and Randall T. Cygan, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 15099-15107 (2012). (DOI: 10.1021/jp303143s) abstract

Water and other tetrahedral liquids: order, anomalies and solvation, B. Shadrack Jabes and Divya Nayar and Debdas Dhabal and Valeria Molinero and Charusita Chakravarty, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, 284116 (2012). (DOI: 10.1088/0953-8984/24/28/284116) abstract

Graphene-Based Environmental Barriers, Fei Guo and Gregory Silverberg and Shin Bowers and Sang-Pil Kim and Dibakar Datta and Vivek Shenoy and Robert H. Hurt, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 46, 7717-7724 (2012). (DOI: 10.1021/es301377y) abstract

Deformation of inherent structures to detect long-range correlations in supercooled liquids, Majid Mosayebi and Emanuela Del Gado and Patrick Ilg and Hans Christian Oettinger, JOURNAL OF CHEMICAL PHYSICS, 137, 024504 (2012). (DOI: 10.1063/1.4732859) abstract

Multilayer Adsorption of Methane and Chloromethane on the Molybdenum (100) Surface, Gary M. Leuty and Ali Abu-Nada and Mesfin Tsige, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 14514-14525 (2012). (DOI: 10.1021/jp3042445) abstract

A Molecular Dynamics study of grain boundaries in YSZ: Structure, energetics and diffusion of oxygen, Robert L. Gonzalez-Romero and Juan J. Melendez and Diego Gomez-Garcia and Francisco L. Cumbrera and Arturo Dominguez-Rodriguez, SOLID STATE IONICS, 219, 1-10 (2012). (DOI: 10.1016/j.ssi.2012.05.004) abstract

Shear flow of dense granular materials near smooth walls. II. Block formation and suppression of slip by rolling friction, Zahra Shojaaee and Lothar Brendel and Janos Toeroek and Dietrich E. Wolf, PHYSICAL REVIEW E, 86, 011302 (2012). (DOI: 10.1103/PhysRevE.86.011302) abstract

Epitaxy of Prestrained Graphene on a Si-Terminated SiC(0001) Surface, V. Sorkin and Y. W. Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 13928-13934 (2012). (DOI: 10.1021/jp301250g) abstract

Thermal Conductivity of Polyamide-6,6 in the Vicinity of Charged and Uncharged Graphene Layers: A Molecular Dynamics Analysis, Mohammad Alaghemandi and Mohammad Reza Gharib-Zahedi and Eckhard Spohr and Michael C. Boehm, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 14115-14122 (2012). (DOI: 10.1021/jp301452z) abstract

Synergistic effects in hydrogen-helium bubbles, Erin Hayward and Chaitanya Deo, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, 265402 (2012). (DOI: 10.1088/0953-8984/24/26/265402) abstract

Edge effect on thermal transport in graphene nanoribbons: A phonon localization mechanism beyond edge roughness scattering, Yan Wang and Bo Qiu and Xiulin Ruan, APPLIED PHYSICS LETTERS, 101, 013101 (2012). (DOI: 10.1063/1.4732155) abstract

Chromosome positioning and the clustering of functionally related loci in yeast is driven by chromosomal interactions, Lutz R. Gehlen and Gerd Gruenert and M. Beatrix Jones and Chris D. Rodley and Joerg Langowski and J. M. O'Sullivan, NUCLEUS-AUSTIN, 3, 370-383 (2012). (DOI: 10.4161/nucl.20971) abstract

Steered molecular dynamics simulation of peeling a carbon nanotube on silicon substrate, Peng De-Feng and Jiang Wu-Gui and Peng Chuan, ACTA PHYSICA SINICA, 61, 146102 (2012). abstract

Characterization of the intrinsic strength between epoxy and silica using a multiscale approach, Denvid Lau and Oral Bueyuekoeztuerk and Markus J. Buehler, JOURNAL OF MATERIALS RESEARCH, 27, 1787-1796 (2012). (DOI: 10.1557/jmr.2012.96) abstract

Ductile tensile failure in metals through initiation and growth of nanosized voids, Yizhe Tang and Eduardo M. Bringa and Marc A. Meyers, ACTA MATERIALIA, 60, 4856-4865 (2012). (DOI: 10.1016/j.actamat.2012.05.030) abstract

Atomistic characterization of the chemically heterogeneous Al-Pb solid- liquid interface, Yang Yang and David L. Olmsted and Mark Asta and Brian B. Laird, ACTA MATERIALIA, 60, 4960-4971 (2012). (DOI: 10.1016/j.actamat.2012.05.016) abstract

Size dependent thermal conductivity of single-walled carbon nanotubes, Ajing cao and Jianmin Qu, JOURNAL OF APPLIED PHYSICS, 112, 013503 (2012). (DOI: 10.1063/1.4730908) abstract

Simulated thermal conductivity of silicon-based random multilayer thin films, Anthony Frachioni and B. E. White Jr., JOURNAL OF APPLIED PHYSICS, 112, 014320 (2012). (DOI: 10.1063/1.4733351) abstract

Nanomodification of gold surface by picosecond soft x-ray laser pulse, Genri Norman and Sergey Starikov and Vladimir Stegailov and Vladimir Fortov and Igor Skobelev and Tatyana Pikuz and Anatoly Faenov and Sataoshi Tamotsu and Yoshiaki Kato and Masahiko Ishino and Momoko Tanaka and Noboru Hasegawa and Masaharu Nishikino and Toshiuki Ohba and Takeshi Kaihori and Yoshihiro Ochi and Takashi Imazono and Yuji Fukuda and Masaki Kando and Tetsuya Kawachi, JOURNAL OF APPLIED PHYSICS, 112, 013104 (2012). (DOI: 10.1063/1.4731752) abstract

Carbon Dioxide Separation with a Two-Dimensional Polymer Membrane, Joshua Schrier, ACS APPLIED MATERIALS & INTERFACES, 4, 3745-3752 (2012). (DOI: 10.1021/am300867d) abstract

Effect of Vacancy Defects on the Young's Modulus and Fracture Strength of Graphene: A Molecular Dynamics Study, Zhu Jian and He Ming and Qiu Feng, CHINESE JOURNAL OF CHEMISTRY, 30, 1399-1404 (2012). (DOI: 10.1002/cjoc.201200505) abstract

A Low-Frequency Wave Motion Mechanism Enables Efficient Energy Transport in Carbon Nanotubes at High Heat Fluxes, Xiaoliang Zhang and Ming Hu and Dimos Poulikakos, NANO LETTERS, 12, 3410-3416 (2012). (DOI: 10.1021/nl300261r) abstract

Thermal Rectification in Three-Dimensional Asymmetric Nanostructure, Jonghoon Lee and Vikas Varshney and Ajit K. Roy and John B. Ferguson and Barry L. Farmer, NANO LETTERS, 12, 3491-3496 (2012). (DOI: 10.1021/nl301006y) abstract

Water Desalination across Nanoporous Graphene, David Cohen-Tanugi and Jeffrey C. Grossman, NANO LETTERS, 12, 3602-3608 (2012). (DOI: 10.1021/nl3012853) abstract

A continuously growing web-based interface structure databank, N. A. Erwin and E. I. Wang and A. Osysko and D. H. Warner, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 055002 (2012). (DOI: 10.1088/0965-0393/20/5/055002) abstract

Friction at the tool-chip interface during orthogonal nanometric machining, P. A. Romero and G. Anciaux and A. Molinari and J. F. Molinari, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 055007 (2012). (DOI: 10.1088/0965-0393/20/5/055007) abstract

Hyperthermal Atomic Oxygen and Argon Modification of Polymer Surfaces Investigated by Molecular Dynamics Simulations, Travis W. Kemper and Susan B. Sinnott, PLASMA PROCESSES AND POLYMERS, 9, 690-700 (2012). (DOI: 10.1002/ppap.201100197) abstract

Analytical W-He and H-He interatomic potentials for a W-H-He system, Xiao-Chun Li and Xiaolin Shu and Yi-Nan Liu and Yi Yu and F. Gao and Guang-Hong Lu, JOURNAL OF NUCLEAR MATERIALS, 426, 31-37 (2012). (DOI: 10.1016/j.jnucmat.2012.03.039) abstract

Molecular dynamics simulation of annealing of post-ballistic cascade remnants in silicon, V. A. Borodin, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 282, 33-37 (2012). (DOI: 10.1016/j.nimb.2011.08.047) abstract

Self-assembly of DNA on a gapped carbon nanotube, Alfredo D. Bobadilla and Jorge M. Seminario, JOURNAL OF MOLECULAR MODELING, 18, 3291-3300 (2012). (DOI: 10.1007/s00894-011-1341-8) abstract

Microstructure and surface roughness of graphite-like carbon films deposited on silicon substrate by molecular dynamic simulation, Deming Huang and Jibin Pu and Zhibin Lu and Qunji Xue, SURFACE AND INTERFACE ANALYSIS, 44, 837-843 (2012). (DOI: 10.1002/sia.4898) abstract

Molecular dynamics study of the nanoimprint process on bi-crystal Al thin films with twin boundaries, Yusong He and Tao Sun and Ying Yuan and Junjie Zhang and Yongda Yan, MICROELECTRONIC ENGINEERING, 95, 116-120 (2012). (DOI: 10.1016/j.mee.2012.02.033) abstract

Graphene defect polarity dynamics, Chun-Wei Pao and Te-Huan Liu and Chien-Cheng Chang and David J. Srolovitz, CARBON, 50, 2870-2876 (2012). (DOI: 10.1016/j.carbon.2012.02.055) abstract

Molecular dynamics simulation of thermodynamic and thermal transport properties of strontium titanate with improved potential parameters, Wen Fong Goh and Tiem Leong Yoon and Sohail Aziz Khan, COMPUTATIONAL MATERIALS SCIENCE, 60, 123-129 (2012). (DOI: 10.1016/j.commatsci.2012.03.027) abstract

Discrete element calculations of the impact of a sand column against rigid structures, S. M. Pingle and N. A. Fleck and H. N. G. Wadley and V. S. Deshpande, INTERNATIONAL JOURNAL OF IMPACT ENGINEERING, 45, 74-89 (2012). (DOI: 10.1016/j.ijimpeng.2011.10.005) abstract

Examining the frictional forces between mixed hydrophobic - hydrophilic alkylsilane monolayers, Jose L. Rivera and G. Kane Jennings and Clare McCabe, JOURNAL OF CHEMICAL PHYSICS, 136, 244701 (2012). (DOI: 10.1063/1.4729312) abstract

Strain-induced structural transformation of a silver nanowire, Mine Konuk and Sondan Durukanoglu, NANOTECHNOLOGY, 23, 245707 (2012). (DOI: 10.1088/0957-4484/23/24/245707) abstract

Understanding the Self-Healing Hydrophobic Recovery of High-Voltage Insulators, Philip T. Shemella and Teodoro Laino and Oliver Fritz and Alessandro Curioni, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 7351-7356 (2012). (DOI: 10.1021/jp300786s) abstract

Interlayer Structure and Dynamics of HDTMA(+)-Intercalated Rectorite with and without Water: A Molecular Dynamics Study, Zhou Jinhong and Lu Xiancai and Zhu Jianxi and Liu Xiandong and Wei Jingming and Zhou Qing and Yuan Peng and He Hongping, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 13071-13078 (2012). (DOI: 10.1021/jp303856n) abstract

Ab initio based empirical potential used to study the mechanical properties of molybdenum, Hyoungki Park and Michael R. Fellinger and Thomas J. Lenosky and William W. Tipton and Dallas R. Trinkle and Sven P. Rudin and Christopher Woodward and John W. Wilkins and Richard G. Hennig, PHYSICAL REVIEW B, 85, 214121 (2012). (DOI: 10.1103/PhysRevB.85.214121) abstract

COLLISIONS OF POROUS CLUSTERS: A GRANULAR-MECHANICS STUDY OF COMPACTION AND FRAGMENTATION, Christian Ringl and Eduardo M. Bringa and Dalia S. Bertoldi and Herbert M. Urbassek, ASTROPHYSICAL JOURNAL, 752, 151 (2012). (DOI: 10.1088/0004-637X/752/2/151) abstract

Proper orthogonal decomposition of atomistic flow simulations, L. Grinberg, JOURNAL OF COMPUTATIONAL PHYSICS, 231, 5542-5556 (2012). (DOI: 10.1016/j.jcp.2012.05.007) abstract

Geometry and temperature effects of the interfacial thermal conductance in copper- and nickel-graphene nanocomposites, Shu-Wei Chang and Arun K. Nair and Markus J. Buehler, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, 245301 (2012). (DOI: 10.1088/0953-8984/24/24/245301) abstract

Atomistic mechanisms of cyclic hardening in metallic glass, Chuang Deng and Christopher A. Schuh, APPLIED PHYSICS LETTERS, 100, 251909 (2012). (DOI: 10.1063/1.4729941) abstract

Layer thickness dependent tensile deformation mechanisms in sub-10nm multilayer nanowires, Fuping Yuan and Xiaolei Wu, JOURNAL OF APPLIED PHYSICS, 111, 124313 (2012). (DOI: 10.1063/1.4730337) abstract

A fundamental numerical and theoretical study for the vibrational properties of nanowires, H. F. Zhan and Y. T. Gu, JOURNAL OF APPLIED PHYSICS, 111, 124303 (2012). (DOI: 10.1063/1.4729485) abstract

Effect of Li Doping on Diffusion and Separation of Hydrogen and Methane in Covalent Organic Frameworks, Zhanlei Yang and Dapeng Cao, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 12591-12598 (2012). (DOI: 10.1021/jp302175d) abstract

Atomistic Investigation of the Solid-Liquid Interface between the Crystalline Zinc Oxide Surface and the Liquid Tetrahydrofuran Solvent, Maria Ilenia Saba and Vasco Calzia and Claudio Melis and Luciano Colombo and Alessandro Mattoni, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 12644-12648 (2012). (DOI: 10.1021/jp302700b) abstract

Molecular Simulation of Hydrophobin Adsorption at an Oil-Water Interface, David L. Cheung, LANGMUIR, 28, 8730-8736 (2012). (DOI: 10.1021/la300777q) abstract

Lithiation of silica through partial reduction, Chunmei Ban and Branden B. Kappes and Qiang Xu and Chaiwat Engtrakul and Cristian V. Ciobanu and Anne C. Dillon and Yufeng Zhao, APPLIED PHYSICS LETTERS, 100, 243905 (2012). (DOI: 10.1063/1.4729743) abstract

Length-scale dependence of elastic strain from scattering measurements in metallic glasses, U. K. Vempati and P. K. Valavala and M. L. Falk and J. Almer and T. C. Hufnagel, PHYSICAL REVIEW B, 85, 214201 (2012). (DOI: 10.1103/PhysRevB.85.214201) abstract

Structure and diffusion of nanoparticle monolayers floating at liquid/vapor interfaces: A molecular dynamics study, Shengfeng Cheng and Gary S. Grest, JOURNAL OF CHEMICAL PHYSICS, 136, 214702 (2012). (DOI: 10.1063/1.4725543) abstract

A molecular dynamics examination of the relationship between self- diffusion and viscosity in liquid metals, Yongjun Lu and Hao Cheng and Min Chen, JOURNAL OF CHEMICAL PHYSICS, 136, 214505 (2012). (DOI: 10.1063/1.4723683) abstract

Analytical solution of the mean field Ising model for finite systems, Dalia S. Bertoldi and Eduardo M. Bringa and E. N. Miranda, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, 226004 (2012). (DOI: 10.1088/0953-8984/24/22/226004) abstract

Shear instability of nanocrystalline silicon carbide during nanometric cutting, Saurav Goel and Xichun Luo and Robert L. Reuben, APPLIED PHYSICS LETTERS, 100, 231902 (2012). (DOI: 10.1063/1.4726036) abstract

The effects of diameter and chirality on the thermal transport in free- standing and supported carbon-nanotubes, Bo Qiu and Yan Wang and Qing Zhao and Xiulin Ruan, APPLIED PHYSICS LETTERS, 100, 233105 (2012). (DOI: 10.1063/1.4725194) abstract

Molecular Dynamics Simulation on Phase Transition of Ti-Al Alloy with Low Al Content, Zhang Bin and Zhang Xiaoyong and Li Chao and Zhou Kechao, RARE METAL MATERIALS AND ENGINEERING, 41, 1010-1015 (2012). abstract

Analysis of interfacial mechanical properties of carbon nanotube- polymer composite, Zhang Zhong-Qiang and Cheng Guang-Gui and Liu Zhen and Xue Yi-Bin and Ding Jian-Ning and Ling Zhi-Yong, ACTA PHYSICA SINICA, 61, 126202 (2012). abstract

Investigation of tensile response and thermal conductivity of boron- nitride nanosheets using molecular dynamics simulations, Bohayra Mortazavi and Yves Remond, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 44, 1846-1852 (2012). (DOI: 10.1016/j.physe.2012.05.007) abstract

Solid-solid interface reconstruction at equilibrated Ni-Al2O3 interfaces, Hila Meltzman and Dan Mordehai and Wayne D. Kaplan, ACTA MATERIALIA, 60, 4359-4369 (2012). (DOI: 10.1016/j.actamat.2012.04.037) abstract

Indentation of nanotwinned fcc metals: Implications for nanotwin stability, Jiddu Bezares and Shuyin Jiao and Yue Liu and Daniel Bufford and Lei Lu and Xinghang Zhang and Yashashree Kulkarni and Robert J. Asaro, ACTA MATERIALIA, 60, 4623-4635 (2012). (DOI: 10.1016/j.actamat.2012.03.020) abstract

Thermal rectification in asymmetric U-shaped graphene flakes, Jigger Cheh and Hong Zhao, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, P06011 (2012). (DOI: 10.1088/1742-5468/2012/06/P06011) abstract

Multiwavelength anomalous diffraction and diffraction anomalous fine structure to study composition and strain of semiconductor nanostructures, V. Favre-Nicolin and M. G. Proietti and C. Leclere and N. A. Katcho and M. -I. Richard and H. Renevier, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 208, 189-216 (2012). (DOI: 10.1140/epjst/e2012-01619-x) abstract

Size effects on the impact response of copper nanobeams, Zhen Chen and Shan Jiang and Yong Gan and Y. S. Oloriegbe and Thomas D. Sewell and Donald L. Thompson, JOURNAL OF APPLIED PHYSICS, 111, 113512 (2012). (DOI: 10.1063/1.4723834) abstract

Directed Diffusion Approach for Preparing Atomistic Models of Crosslinked Epoxy for Use in Molecular Simulations, Ketan S. Khare and Rajesh Khare, MACROMOLECULAR THEORY AND SIMULATIONS, 21, 322-327 (2012). (DOI: 10.1002/mats.201100119) abstract

Molecular modeling of crosslink distribution in epoxy polymers, A. Bandyopadhyay and G. M. Odegard, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 045018 (2012). (DOI: 10.1088/0965-0393/20/4/045018) abstract

An analytic bond-order potential for the Fe-Cu system, Huai Yu Hou and Rong Shan Wang and Jing Tao Wang and Xiang Bing Liu and Guang Chen and Ping Huang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 045016 (2012). (DOI: 10.1088/0965-0393/20/4/045016) abstract

Structure identification methods for atomistic simulations of crystalline materials, Alexander Stukowski, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 045021 (2012). (DOI: 10.1088/0965-0393/20/4/045021) abstract

Comparison of Molecular Dynamics with Classical Density Functional and Poisson-Boltzmann Theories of the Electric Double Layer in Nanochannels, Jonathan W. Lee and Robert H. Nilson and Jeremy A. Templeton and Stewart K. Griffiths and Andy Kung and Bryan M. Wong, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 2012-2022 (2012). (DOI: 10.1021/ct3001156) abstract

Large Thermoelectric Figure-of-Merits from SiGe Nanowires by Simultaneously Measuring Electrical and Thermal Transport Properties, Eun Kyung Lee and Liang Yin and Yongjin Lee and Jong Woon Lee and Sang Jin Lee and Junho Lee and Seung Nam Cha and Dongmok Whang and Gyeong S. Hwang and Kedar Hippalgaonkar and Arun Majumdar and Choongho Yu and Byoung Lyong Choi and Jong Min Kim and Kinam Kim, NANO LETTERS, 12, 2918-2923 (2012). (DOI: 10.1021/nl300587u) abstract

Determination of the chemical composition of GaNAs using STEM HAADF imaging and STEM strain state analysis, Tim Grieb and Knut Mueller and Rafael Fritz and Marco Schowalter and Nils Neugebohrn and Nikolai Knaub and Kerstin Volz and Andreas Rosenauer, ULTRAMICROSCOPY, 117, 15-23 (2012). (DOI: 10.1016/j.ultramic.2012.03.014) abstract

Molecular Dynamics Simulations and Kapitza Conductance Prediction of Si/Au Systems Using the New Full 2NN MEAM Si/Au Cross-Potential, Carolina Abs da Cruz and Patrice Chantrenne and Xavier Kleber, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 134, 062402 (2012). (DOI: 10.1115/1.4005746) abstract

Forced chemical mixing at Cu-Nb interfaces under severe plastic deformation, Nhon Q. Vo and Robert S. Averback and Yinon Ashkenazy and Pascal Bellon and Jian Wang, JOURNAL OF MATERIALS RESEARCH, 27, 1621-1630 (2012). (DOI: 10.1557/jmr.2012.106) abstract

Derivation of kinetic coefficients by atomistic methods for studying defect behavior in Mo, Z. Insepov and J. Rest and A. M. Yacout and A. Yu. Kuksin and G. E. Norman and V. V. Stegailov and S. V. Starikov and A. V. Yanilkin, JOURNAL OF NUCLEAR MATERIALS, 425, 41-47 (2012). (DOI: 10.1016/j.jnucmat.2011.08.019) abstract

Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys, B. Jelinek and S. Groh and M. F. Horstemeyer and J. Houze and S. G. Kim and G. J. Wagner and A. Moitra and M. I. Baskes, PHYSICAL REVIEW B, 85, 245102 (2012). (DOI: 10.1103/PhysRevB.85.245102) abstract

Harmonic force field for nitro compounds, Edson P. Bellido and Jorge M. Seminario, JOURNAL OF MOLECULAR MODELING, 18, 2805-2811 (2012). (DOI: 10.1007/s00894-011-1273-3) abstract

A molecular dynamics study of the thermal conductivity of nanoporous silica aerogel, obtained through negative pressure rupturing, T. Y. Ng and J. J. Yeo and Z. S. Liu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 358, 1350-1355 (2012). (DOI: 10.1016/j.jnoncrysol.2012.03.007) abstract

Molecular Dynamics Study of the Mechanical Properties of Single-Crystal Bulk -Zn4Sb3: Vacancy and Temperature Effects, Guodong Li and Yao Li and Qingjie Zhang and Lisheng Liu and Pengcheng Zhai, JOURNAL OF ELECTRONIC MATERIALS, 41, 1470-1475 (2012). (DOI: 10.1007/s11664-012-2010-0) abstract

Effect of solute segregation on thermal creep in dilute nanocyrstalline Cu alloys, Jonathan Schaefer and Yinon Ashkenazy and Karsten Albe and Robert S. Averback, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 546, 307-313 (2012). (DOI: 10.1016/j.msea.2012.03.078) abstract

Yielding behavior of copper nanowire in the presence of vacancies, Liu XiaoMing and Yang XiaoBin and Wei YueGuang, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 55, 1010-1017 (2012). (DOI: 10.1007/s11433-012-4742-5) abstract

Understanding formation mechanism of ZnO diatomic chain and multi-shell structure using physical mechanics: Molecular dynamics and first- principle simulations?, Wang BinBin and Wang FengChao and Zhao YaPu, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 55, 1138-1146 (2012). (DOI: 10.1007/s11433-012-4760-3) abstract

Effects of SiC particles on mechanical properties of SiCN-based composite by atomistic simulation, Ningbo Liao and Guang Ma and Miao Zhang and Wei Xue, COMPOSITES PART B-ENGINEERING, 43, 1739-1742 (2012). (DOI: 10.1016/j.compositesb.2012.01.058) abstract

Slip transfer and plastic strain accumulation across grain boundaries in Hastelloy X, Wael Z. Abuzaid and Michael D. Sangid and Jay D. Carroll and Huseyin Sehitoglu and John Lambros, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 60, 1201-1220 (2012). (DOI: 10.1016/j.jmps.2012.02.001) abstract

Atomistic simulation of twin boundaries effect on nanoindentation of Ag(111) films, Lin Yuan and Zhenhai Xu and Debin Shan and Bin Guo, APPLIED SURFACE SCIENCE, 258, 6111-6115 (2012). (DOI: 10.1016/j.apsusc.2012.03.014) abstract

Shock response of copper bicrystals with a Sigma 3 asymmetric tilt grain boundary, E. Q. Lin and H. J. Shi and L. S. Niu and E. Z. Jin, COMPUTATIONAL MATERIALS SCIENCE, 59, 94-100 (2012). (DOI: 10.1016/j.commatsci.2012.02.025) abstract

A second nearest-neighbor embedded atom method interatomic potential for Li-Si alloys, Zhiwei Cui and Feng Gao and Zhihua Cui and Jianmin Qu, JOURNAL OF POWER SOURCES, 207, 150-159 (2012). (DOI: 10.1016/j.jpowsour.2012.01.145) abstract

Interaction between single-walled carbon nanotubes and polymers: A molecular dynamics simulation study with reactive force field, Esmaeil Zaminpayma and Kavoos Mirabbaszadeh, COMPUTATIONAL MATERIALS SCIENCE, 58, 7-11 (2012). (DOI: 10.1016/j.commatsci.2012.01.023) abstract

Effect of carbon content on structural and mechanical properties of SiCN by atomistic simulations, Ningbo Liao and Wei Xue and Miao Zhang, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 32, 1275-1281 (2012). (DOI: 10.1016/j.jeurceramsoc.2011.11.022) abstract

Molecular Dynamics Simulations of Water Structure and Diffusion in Silica Nanopores, Ian C. Bourg and Carl I. Steefel, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 11556-11564 (2012). (DOI: 10.1021/jp301299a) abstract

Drilling Nanopores in Graphene with Clusters: A Molecular Dynamics Study, Shijun Zhao and Jianming Xue and Li Liang and Yugang Wang and Sha Yan, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 11776-11782 (2012). (DOI: 10.1021/jp3023293) abstract

Molecular Dynamics Simulation of C-60 Encapsulation into Single-Walled Carbon Nanotube in Solvent Conditions, Lunjiang Tang and Xiaoning Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 11783-11791 (2012). (DOI: 10.1021/jp302348d) abstract

Thermal and Transport Properties of Six Ionic Liquids: An Experimental and Molecular Dynamics Study, Hongjun Liu and Edward Maginn and Ann E. Visser and Nicholas J. Bridges and Elise B. Fox, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 51, 7242-7254 (2012). (DOI: 10.1021/ie300222a) abstract

Orientational Order and Alignment of Elongated Particles Induced by Shear, Tamas Boerzsoenyi and Balazs Szabo and Gabor Toeroes and Sandra Wegner and Janos Toeroek and Ellak Somfai and Tomasz Bien and Ralf Stannarius, PHYSICAL REVIEW LETTERS, 108, 228302 (2012). (DOI: 10.1103/PhysRevLett.108.228302) abstract

Combining molecular dynamics simulation and transition state theory to evaluate solid-liquid interfacial friction in carbon nanotube membranes, Jeetu S. Babu and Sarith P. Sathian, PHYSICAL REVIEW E, 85, 051205 (2012). (DOI: 10.1103/PhysRevE.85.051205) abstract

Dynamics in coarse-grained models for oligomer-grafted silica nanoparticles, Bingbing Hong and Alexandros Chremos and Athanassios Z. Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 136, 204904 (2012). (DOI: 10.1063/1.4719957) abstract

Nucleation of the CO2 Hydrate from Three-Phase Contact Lines, Dongsheng Bai and Guangjin Chen and Xianren Zhang and Wenchuan Wang, LANGMUIR, 28, 7730-7736 (2012). (DOI: 10.1021/la300647s) abstract

Effect of topological disorder on structural, mechanical, and electronic properties of amorphous silicon nitride: An atomistic study, Ravi Pramod Vedula and Nathan L. Anderson and Alejandro Strachan, PHYSICAL REVIEW B, 85, 205209 (2012). (DOI: 10.1103/PhysRevB.85.205209) abstract

Atomistic study on the strength of symmetric tilt grain boundaries in graphene, Ajing Cao and Yutang Yuan, APPLIED PHYSICS LETTERS, 100, 211912 (2012). (DOI: 10.1063/1.4722786) abstract

Microscopic Origin of the Reduced Thermal Conductivity of Silicon Nanowires, Yuping He and Giulia Galli, PHYSICAL REVIEW LETTERS, 108, 215901 (2012). (DOI: 10.1103/PhysRevLett.108.215901) abstract

Improved Mechanical Properties of Zwitterionic Hydrogels with Hydroxyl Groups, Yi He and Heng-Kwong Tsao and Shaoyi Jiang, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 5766-5770 (2012). (DOI: 10.1021/jp300205m) abstract

Mesoscale Simulation of Proton Transport in Proton Exchange Membranes, Ryan Jorn and Gregory A. Voth, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 10476-10489 (2012). (DOI: 10.1021/jp300040w) abstract

Atomic behavior of carbon atoms on a Si removed 3C-SiC (111) surface during the early stage of epitaxial graphene growth, Yubin Hwang and Eung-Kwan Lee and Heechae Choi and Kyung-Han Yun and Minho Lee and Yong- Chae Chung, JOURNAL OF APPLIED PHYSICS, 111, 104324 (2012). (DOI: 10.1063/1.4722994) abstract

Chemical and topological order in shear bands of Cu64Zr36 and Cu36Zr64 glasses, Yvonne Ritter and Karsten Albe, JOURNAL OF APPLIED PHYSICS, 111, 103527 (2012). (DOI: 10.1063/1.4717748) abstract

Amorphous Ni/Al nanoscale laminates as high-energy intermolecular reactive composites, Karthik Guda Vishnu and Mathew J. Cherukara and Hojin Kim and Alejandro Strachan, PHYSICAL REVIEW B, 85, 184206 (2012). (DOI: 10.1103/PhysRevB.85.184206) abstract

Atomistic models for disordered nanoporous carbons using reactive force fields, Jeremy C. Palmer and Keith E. Gubbins, MICROPOROUS AND MESOPOROUS MATERIALS, 154, 24-37 (2012). (DOI: 10.1016/j.micromeso.2011.08.017) abstract

Mechanical deformation and fracture mode of polycrystalline graphene: Atomistic simulations, Feng Hao and Daining Fang, PHYSICS LETTERS A, 376, 1942-1947 (2012). (DOI: 10.1016/j.physleta.2012.04.040) abstract

Analysis of vacancy-induced amorphization of single-layer graphene, Corinne Carpenter and Ashwin Ramasubramaniam and Dimitrios Maroudas, APPLIED PHYSICS LETTERS, 100, 203105 (2012). (DOI: 10.1063/1.4717116) abstract

An MD Study of the Applicability of the Walden Rule and the Nernst- Einstein Model for Ionic Liquids, Hongjun Liu and Edward Maginn, CHEMPHYSCHEM, 13, 1701-1707 (2012). (DOI: 10.1002/cphc.201200016) abstract

Orientational Ordering of Ionic Liquids near a Charged Mica Surface, Rajdeep Singh Payal and Sundaram Balasubramanian, CHEMPHYSCHEM, 13, 1764-1771 (2012). (DOI: 10.1002/cphc.201100871) abstract

Constrained dynamics of localized excitations causes a non-equilibrium phase transition in an atomistic model of glass formers, Thomas Speck and David Chandler, JOURNAL OF CHEMICAL PHYSICS, 136, 184509 (2012). (DOI: 10.1063/1.4712026) abstract

Temperature dependence of fluid transport in nanopores, Baoxing Xu and Binglei Wang and Taehyo Park and Yu Qiao and Qulan Zhou and Xi Chen, JOURNAL OF CHEMICAL PHYSICS, 136, 184701 (2012). (DOI: 10.1063/1.4712034) abstract

Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys, Babak Sadigh and Paul Erhart and Alexander Stukowski and Alfredo Caro and Enrique Martinez and Luis Zepeda-Ruiz, PHYSICAL REVIEW B, 85, 184203 (2012). (DOI: 10.1103/PhysRevB.85.184203) abstract

Definition and Computation of Intermolecular Contact in Liquids Using Additively Weighted Voronoi Tessellation, Rolf E. Isele-Holder and Brooks D. Rabideau and Ahmed E. Ismail, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 4657-4666 (2012). (DOI: 10.1021/jp3021886) abstract

Direct Characterization of Hydrophobic Hydration during Cold and Pressure Denaturation, Payel Das and Silvina Matysiak, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 5342-5348 (2012). (DOI: 10.1021/jp211832c) abstract

Vibrational Spectra of Proximal Water in a Thermo-Sensitive Polymer Undergoing Conformational Transition Across the Lower Critical Solution Temperature, Sanket A. Deshmukh and Subramanian K. R. S. Sankaranarayanan and Derrick C. Mancini, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 5501-5515 (2012). (DOI: 10.1021/jp211831x) abstract

Formation, migration, and clustering of delocalized vacancies and interstitials at a solid-state semicoherent interface, Kedarnath Kolluri and Michael J. Demkowicz, PHYSICAL REVIEW B, 85, 205416 (2012). (DOI: 10.1103/PhysRevB.85.205416) abstract

Two-temperature nonequilibrium molecular dynamics simulation of thermal transport across metal-nonmetal interfaces, Yan Wang and Xiulin Ruan and Ajit K. Roy, PHYSICAL REVIEW B, 85, 205311 (2012). (DOI: 10.1103/PhysRevB.85.205311) abstract

Nanoscale simple-fluid behavior under steady shear, Xin Yong and Lucy T. Zhang, PHYSICAL REVIEW E, 85, 051202 (2012). (DOI: 10.1103/PhysRevE.85.051202) abstract

Highly efficient thermal glue for carbon nanotubes based on azide polymers, Yuxiang Ni and Hung Le Khanh and Yann Chalopin and Jinbo Bai and Pierre Lebarny and Laurent Divay and Sebastian Volz, APPLIED PHYSICS LETTERS, 100, 193118 (2012). (DOI: 10.1063/1.4711809) abstract

Reduction of spectral phonon relaxation times from suspended to supported graphene, Bo Qiu and Xiulin Ruan, APPLIED PHYSICS LETTERS, 100, 193101 (2012). (DOI: 10.1063/1.4712041) abstract

Structural and dynamic origin of the boson peak in a Cu-Zr metallic glass, N. Jakse and A. Nassour and A. Pasturel, PHYSICAL REVIEW B, 85, 174201 (2012). (DOI: 10.1103/PhysRevB.85.174201) abstract

Deformation Behavior of Nanoscale Material Systems with Applications to Tensile, Flexural and Crack Propagation, R. Mohan and Y. Purohit and Y. Liang, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 9, 649-661 (2012). (DOI: 10.1166/jctn.2012.2075) abstract

Atomistic simulation of laser ablation of gold: Effect of pressure relaxation, G. E. Norman and S. V. Starikov and V. V. Stegailov, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 114, 792-800 (2012). (DOI: 10.1134/S1063776112040115) abstract

Low temperature uniform plastic deformation of metallic glasses during elastic iteration, Takeshi Fujita and Zheng Wang and Yanhui Liu and Howard Sheng and Weihua Wang and Mingwei Chen, ACTA MATERIALIA, 60, 3741-3747 (2012). (DOI: 10.1016/j.actamat.2012.03.032) abstract

Variable charge many-body interatomic potentials, Yun Kyung Shin and Tzu-Ray Shan and Tao Liang and Mark J. Noordhoek and Susan B. Sinnott and Adri C. T. van Duin and Simon R. Phillpot, MRS BULLETIN, 37, 504-512 (2012). (DOI: 10.1557/mrs.2012.95) abstract

Computational aspects of many-body potentials, Steven J. Plimpton and Aidan P. Thompson, MRS BULLETIN, 37, 513-521 (2012). (DOI: 10.1557/mrs.2012.96) abstract

Temperature dependence of the crystal-melt interfacial energy of metals, Zengyun Jian and Na Li and Man Zhu and Ji Chen and Fange Chang and Wanqi Jie, ACTA MATERIALIA, 60, 3590-3603 (2012). (DOI: 10.1016/j.actamat.2012.02.038) abstract

A three-dimensional discrete-grain model for the simulation of dam- break rectangular collapses: comparison between numerical results and experiments, L. Girolami and V. Hergault and G. Vinay and A. Wachs, GRANULAR MATTER, 14, 381-392 (2012). (DOI: 10.1007/s10035-012-0342-3) abstract

A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems, Marcos A. Villarreal and Oscar A. Oviedo and Ezequiel P. M. Leiva, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 1744-1749 (2012). (DOI: 10.1021/ct300069d) abstract

Energy-based coupling of smooth particle hydrodynamics and molecular dynamics with thermal fluctuations, G. C. Ganzenmueller and S. Hiermaier and M. O. Steinhauser, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 206, 51-60 (2012). (DOI: 10.1140/epjst/e2012-01586-2) abstract

Thermal transport within quantum-dot nanostructured semiconductors, Mei-Jiau Huang and Tai-Ming Chang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 55, 2800-2806 (2012). (DOI: 10.1016/j.ijheatmasstransfer.2012.02.001) abstract

Anisotropy of Wetting and Spreading in Binary Cu-Pb Metallic System: Experimental Facts and MD Modeling, Vadim Timoshenko and Vladimir Bochenkov and Vladimir Traskine and Pavel Protsenko, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 21, 575-584 (2012). (DOI: 10.1007/s11665-012-0184-5) abstract

Replacement mechanism of methane hydrate with carbon dioxide from microsecond molecular dynamics simulations, Dongsheng Bai and Xianren Zhang and Guangjin Chen and Wenchuan Wang, ENERGY & ENVIRONMENTAL SCIENCE, 5, 7033-7041 (2012). (DOI: 10.1039/c2ee21189k) abstract

Effects of crystal orientation on the tensile and shear deformation of nickel-silicon interfaces: A molecular dynamics simulation, H. Amini and A. Simchi and A. H. Kokabi, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 543, 217-223 (2012). (DOI: 10.1016/j.msea.2012.02.079) abstract

Automated analysis of twins in hexagonal close-packed metals using molecular dynamics, C. D. Barrett and M. A. Tschopp and H. El Kadiri, SCRIPTA MATERIALIA, 66, 666-669 (2012). (DOI: 10.1016/j.scriptamat.2012.01.034) abstract

Local structural transformations in the fcc lattice in various contact interaction. Molecular dynamics study, S. G. Psakhie and K. P. Zolnikov and A. I. Dmitriev and D. S. Kryzhevich and A. Yu. Nikonov, PHYSICAL MESOMECHANICS, 15, 147-154 (2012). (DOI: 10.1134/S1029959912020026) abstract

Nanoscale Friction Behavior of the Ni-Film/Substrate System Under Scratching Using MD Simulation, X. M. Liu and Z. L. Liu and Y. G. Wei, TRIBOLOGY LETTERS, 46, 167-178 (2012). (DOI: 10.1007/s11249-012-9932-9) abstract

Prediction of surface and adhesion energies of nanoimprint lithography materials and anti-sticking layers by molecular dynamics simulation, Ji-Hoon Kang and Kwang-Seop Kim and Kyung-Woong Kim, APPLIED SURFACE SCIENCE, 258, 5438-5442 (2012). (DOI: 10.1016/j.apsusc.2012.02.031) abstract

Single mode phonon scattering at carbon nanotube-graphene junction in pillared graphene structure, Jonghoon Lee and Vikas Varshney and Joshua S. Brown and Ajit K. Roy and Barry L. Farmer, APPLIED PHYSICS LETTERS, 100, 183111 (2012). (DOI: 10.1063/1.4711206) abstract

Energetics of residual dislocations associated with slip-twin and slip- GBs interactions, Michael D. Sangid and Tawhid Ezaz and Huseyin Sehitoglu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 542, 21-30 (2012). (DOI: 10.1016/j.msea.2012.02.023) abstract

Patterned graphone-a novel template for molecular packing, C. D. Reddy and Y. W. Zhang and V. B. Shenoy, NANOTECHNOLOGY, 23, 165303 (2012). (DOI: 10.1088/0957-4484/23/16/165303) abstract

Influence of temperature and crystal orientation on tool wear during single point diamond turning of silicon, Saurav Goel and Xichun Luo and Robert L. Reuben and Hongmin Pen, WEAR, 284, 65-72 (2012). (DOI: 10.1016/j.wear.2012.02.010) abstract

Assessment of the resonance frequency of cantilever carbon nanocones using molecular dynamics simulation, R. D. Firouz-Abadi and H. Amini and A. R. Hosseinian, APPLIED PHYSICS LETTERS, 100, 173108 (2012). (DOI: 10.1063/1.4705423) abstract

Toward application of conformal decomposition finite elements to non- colloidal particle suspensions, Jeremy B. Lechman and Martin B. Nemer and David R. Noble, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, 68, 1409-1421 (2012). (DOI: 10.1002/fld.3638) abstract

Development of a ReaxFF Reactive Force Field for Ettringite and Study of its Mechanical Failure Modes from Reactive Dynamics Simulations, Lianchi Liu and Andres Jaramillo-Botero and William A. Goddard III and Huai Sun, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 3918-3925 (2012). (DOI: 10.1021/jp210135j) abstract

Graphene-Based Vibronic Devices, Edson P. Bellido and Jorge M. Seminario, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 8409-8416 (2012). (DOI: 10.1021/jp2080429) abstract

Effects of Chain Grafting Positions and Surface Coverage on Conformations of Model Reversed-Phase Liquid Chromatography Stationary Phases, Eric R. Mansfield and Danielle S. Mansfield and James E. Patterson and Thomas A. Knotts, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 8456-8464 (2012). (DOI: 10.1021/jp210580g) abstract

Metastable Sessile Nanodroplets on Nanopatterned Surfaces, John A. Ritchie and Jamileh Seyed Yazdi and Dusan Bratko and Alenka Luzar, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 8634-8641 (2012). (DOI: 10.1021/jp300166h) abstract

Crystallization, Melting, and Structure of Water Nanoparticles at Atmospherically Relevant Temperatures, Jessica C. Johnston and Valeria Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 6650-6659 (2012). (DOI: 10.1021/ja210878c) abstract

Tunable thermal rectification in graphene nanoribbons through defect engineering: A molecular dynamics study, Yan Wang and Siyu Chen and Xiulin Ruan, APPLIED PHYSICS LETTERS, 100, 163101 (2012). (DOI: 10.1063/1.3703756) abstract

Molecular-dynamics study of Poiseuille flow in a nanochannel and calculation of energy and momentum accommodation coefficients, Sooraj K. Prabha and Sarith P. Sathian, PHYSICAL REVIEW E, 85, 041201 (2012). (DOI: 10.1103/PhysRevE.85.041201) abstract

Molecular dynamics simulation study on heat transport in monolayer graphene sheet with various geometries, Ajing Cao, JOURNAL OF APPLIED PHYSICS, 111, 083528 (2012). (DOI: 10.1063/1.4705510) abstract

Modified beam theories for bending properties of nanowires considering surface/intrinsic effects and axial extension effect, H. F. Zhan and Y. T. Gu, JOURNAL OF APPLIED PHYSICS, 111, 084305 (2012). (DOI: 10.1063/1.3703673) abstract

Interaction between a screw dislocation and stacking faults in FCC metals, Haojie Wei and Yueguang Wei, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 541, 38-44 (2012). (DOI: 10.1016/j.msea.2012.01.115) abstract

Stability of free and mineral-protected nucleic acids: Implications for the RNA world, Jacob B. Swadling and Peter V. Coveney and H. Christopher Greenwell, GEOCHIMICA ET COSMOCHIMICA ACTA, 83, 360-378 (2012). (DOI: 10.1016/j.gca.2011.12.023) abstract

Rejection-free Monte Carlo scheme for anisotropic particles, Daniel W. Sinkovits and Stephen A. Barr and Erik Luijten, JOURNAL OF CHEMICAL PHYSICS, 136, 144111 (2012). (DOI: 10.1063/1.3694271) abstract

A comparison of methods for melting point calculation using molecular dynamics simulations, Yong Zhang and Edward J. Maginn, JOURNAL OF CHEMICAL PHYSICS, 136, 144116 (2012). (DOI: 10.1063/1.3702587) abstract

Reactive Molecular Dynamics Simulation of Solid Nitromethane Impact on (010) Surfaces Induced and Nonimpact Thermal Decomposition, Feng Guo and Xin-lu Cheng and Hong Zhang, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 3514-3520 (2012). (DOI: 10.1021/jp211914e) abstract

Influence of Ion Size and Charge on Osmosis, James Cannon and Daejoong Kim and Shigeo Maruyama and Junichiro Shiomi, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 4206-4211 (2012). (DOI: 10.1021/jp2113363) abstract

Working Mechanism of Nanoporous Energy Absorption System under High Speed Loading, Guoxin Cao, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 8278-8286 (2012). (DOI: 10.1021/jp3009145) abstract

Disorder trapping during crystallization of the B2-ordered NiAl compound, X. Q. Zheng and Y. Yang and Y. F. Gao and J. J. Hoyt and M. Asta and D. Y. Sun, PHYSICAL REVIEW E, 85, 041601 (2012). (DOI: 10.1103/PhysRevE.85.041601) abstract

Chemistry of Aqueous Silica Nanoparticle Surfaces and the Mechanism of Selective Peptide Adsorption, Siddharth V. Patwardhan and Fateme S. Emami and Rajiv J. Berry and Sharon E. Jones and Rajesh. R. Naik and Olivier Deschaume and Hendrik Heinz and Carole C. Perry, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 6244-6256 (2012). (DOI: 10.1021/ja211307u) abstract

Influence of the Shape of Nanostructured Metal Surfaces on Adsorption of Single Peptide Molecules in Aqueous Solution, Jie Feng and Joseph M. Slocik and Mehmet Sarikaya and Rajesh R. Naik and Barry L. Farmer and Hendrik Heinz, SMALL, 8, 1049-1059 (2012). (DOI: 10.1002/smll.201102066) abstract

Langevin dynamics simulation of polymer-assisted virus-like assembly, J. P. Mahalik and M. Muthukumar, JOURNAL OF CHEMICAL PHYSICS, 136, 135101 (2012). (DOI: 10.1063/1.3698408) abstract

An enhanced entangled polymer model for dissipative particle dynamics, Timothy W. Sirk and Yelena R. Slizoberg and John K. Brennan and Martin Lisal and Jan W. Andzelm, JOURNAL OF CHEMICAL PHYSICS, 136, 134903 (2012). (DOI: 10.1063/1.3698476) abstract

Diffusion and segregation of silver in copper Sigma 5(310) grain boundary, Sergiy V. Divinski and Henning Edelhoff, PHYSICAL REVIEW B, 85, 144104 (2012). (DOI: 10.1103/PhysRevB.85.144104) abstract

Liquid-Ice Coexistence below the Melting Temperature for Water Confined in Hydrophilic and Hydrophobic Nanopores, Emily B. Moore and James T. Allen and Valeria Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 7507-7514 (2012). (DOI: 10.1021/jp3012409) abstract

Self-irradiation of thin SiC nanowires with low-energy ions: a molecular dynamics study, Lixin Sun and Chune Lan and Shijun Zhao and Jianming Xue and Yugang Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, 135403 (2012). (DOI: 10.1088/0022-3727/45/13/135403) abstract

Molecular Dynamics Simulation of Secondary Sorption Behavior of Montmorillonite Modified by Single Chain Quaternary Ammonium Cations, Qian Zhao and Susan E. Burns, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 46, 3999-4007 (2012). (DOI: 10.1021/es202115v) abstract

Plastic heterogeneity in nanoscale metallic glass, K. Zhang and P. C. Si and H. Li and Y. F. Li and Y. Y. Jiang and S. L. Zhang and X. G. Song, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 44, 1461-1466 (2012). (DOI: 10.1016/j.physe.2012.03.012) abstract

Unilateral interactions in granular packings: a model for the anisotropy modulus, M. Reza Shaebani and Jens Boberski and Dietrich E. Wolf, GRANULAR MATTER, 14, 265-270 (2012). (DOI: 10.1007/s10035-012-0329-0) abstract

Effect of monomeric sequence on transport properties of D-glucose and ascorbic acid in poly(VP-co-HEMA) hydrogels with various water contents: molecular dynamics simulation approach, Seung Geol Lee and Wonsang Koh and Giuseppe F. Brunello and Ji Il Choi and David G. Bucknall and Seung Soon Jang, THEORETICAL CHEMISTRY ACCOUNTS, 131 (2012). (DOI: 10.1007/s00214-012-1206-y) abstract

Coarse-grained molecular simulations of large biomolecules, Shoji Takada, CURRENT OPINION IN STRUCTURAL BIOLOGY, 22, 130-137 (2012). (DOI: 10.1016/j.sbi.2012.01.010) abstract

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques, H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama, PARALLEL COMPUTING, 38, 245-259 (2012). (DOI: 10.1016/j.parco.2011.08.005) abstract

Simulating dynamic fragmentation processes with particles and elements, K. L. Baker and D. H. Warner, ENGINEERING FRACTURE MECHANICS, 84, 96-110 (2012). (DOI: 10.1016/j.engfracmech.2012.01.009) abstract

Blood-plasma separation in Y-shaped bifurcating microfluidic channels: a dissipative particle dynamics simulation study, Xuejin Li and Aleksander S. Popel and George Em Karniadakis, PHYSICAL BIOLOGY, 9, 026010 (2012). (DOI: 10.1088/1478-3975/9/2/026010) abstract

Nanoscale Pumping of Water by AC Electric Fields, Klaus F. Rinne and Stephan Gekle and Douwe Jan Bonthuis and Roland R. Netz, NANO LETTERS, 12, 1780-1783 (2012). (DOI: 10.1021/nl203614t) abstract

Aerosol Synthesis of Cargo-Filled Graphene Nanosacks, Yantao Chen and Fei Guo and Ashish Jachak and Sang-Pil Kim and Dibakar Datta and Jingyu Liu and Indrek Kulaots and Charles Vaslet and Hee Dong Jang and Jiaxing Huang and Agnes Kane and Vivek B. Shenoy and Robert H. Hurt, NANO LETTERS, 12, 1996-2002 (2012). (DOI: 10.1021/nl2045952) abstract

Investigation of molecular interaction between single-walled carbon nanotubes and conjugated polymers, Esmaeil Zaminpayma and Kavoos Mirabbaszadeh, POLYMER COMPOSITES, 33, 548-554 (2012). (DOI: 10.1002/pc.22182) abstract

Molecular dynamics investigation of Si-B-N ceramics: effects of boron content, Ningbo Liao and Wei Xue and Miao Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 035009 (2012). (DOI: 10.1088/0965-0393/20/3/035009) abstract

Different icosahedra in metallic glasses: Stability and response to shear transformation, C. C. Wang and C. H. Wong, SCRIPTA MATERIALIA, 66, 610-613 (2012). (DOI: 10.1016/j.scriptamat.2012.01.018) abstract

A hybrid molecular continuum method using point wise coupling, Nikolaos Asproulis and Marco Kalweit and Dimitris Drikakis, ADVANCES IN ENGINEERING SOFTWARE, 46, 85-92 (2012). (DOI: 10.1016/j.advengsoft.2010.10.010) abstract

A theoretical evaluation of the effects of carbon nanotube entanglement and bundling on the structural and mechanical properties of buckypaper, Ying Li and Martin Kroeger, CARBON, 50, 1793-1806 (2012). (DOI: 10.1016/j.carbon.2011.12.027) abstract

A fast multilevel algorithm for contact detection of arbitrarily polydisperse objects, V. Ogarko and S. Luding, COMPUTER PHYSICS COMMUNICATIONS, 183, 931-936 (2012). (DOI: 10.1016/j.cpc.2011.12.019) abstract

Theoretical and numerical investigation of bending properties of Cu nanowires, H. F. Zhan and Y. T. Gu, COMPUTATIONAL MATERIALS SCIENCE, 55, 73-80 (2012). (DOI: 10.1016/j.commatsci.2011.12.024) abstract

The roles of crosslinks in the buckling behaviors and load transferring mechanisms of double-walled nanotubes under compression, Bei Peng and Yong Li and Shen Liu and Zaoyang Guo and Li Ding, COMPUTATIONAL MATERIALS SCIENCE, 55, 95-99 (2012). (DOI: 10.1016/j.commatsci.2011.12.003) abstract

A dissipative particle dynamics study of flow in periodically grooved nanochannels, D. Kasiteropoulou and T. E. Karakasidis and A. Liakopoulos, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, 68, 1156-1172 (2012). (DOI: 10.1002/fld.2599) abstract

Hybrid particle-field molecular dynamics simulations: Parallelization and benchmarks, Ying Zhao and Antonio De Nicola and Toshihiro Kawakatsu and Giuseppe Milano, JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 868-880 (2012). (DOI: 10.1002/jcc.22883) abstract

Molecular Dynamics Simulations of Methanol to Olefin Reactions in HZSM-5 Zeolite Using a ReaxFF Force Field, Chen Bai and Lianchi Liu and Huai Sun, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 7029-7039 (2012). (DOI: 10.1021/jp300221j) abstract

Molecular-dynamics study of the viscous to inertial crossover in nanodroplet coalescence, Jean-Christophe Pothier and Laurent J. Lewis, PHYSICAL REVIEW B, 85, 115447 (2012). (DOI: 10.1103/PhysRevB.85.115447) abstract

Recovery of Polymer Glasses from Mechanical Perturbation, Anton Smessaert and Joerg Rottler, MACROMOLECULES, 45, 2928-2935 (2012). (DOI: 10.1021/ma3000253) abstract

Atomistic elucidation of the effect of surface roughness on curvature- dependent surface energy, surface stress, and elasticity, P. Mohammadi and P. Sharma, APPLIED PHYSICS LETTERS, 100, 133110 (2012). (DOI: 10.1063/1.3695069) abstract

On-the-fly coarse-graining methodology for the simulation of chain formation of superparamagnetic colloids in strong magnetic fields, Jordi S. Andreu and Carles Calero and Juan Camacho and Jordi Faraudo, PHYSICAL REVIEW E, 85, 036709 (2012). (DOI: 10.1103/PhysRevE.85.036709) abstract

Binding of Pt Nanoclusters to Point Defects in Graphene: Adsorption, Morphology, and Electronic Structure, Ioanna Fampiou and Ashwin Ramasubramaniam, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 6543-6555 (2012). (DOI: 10.1021/jp2110117) abstract

Electron dynamics of shocked polyethylene crystal, Patrick L. Theofanis and Andres Jaramillo-Botero and William A. Goddard III and Thomas R. Mattsson and Aidan P. Thompson, PHYSICAL REVIEW B, 85, 094109 (2012). (DOI: 10.1103/PhysRevB.85.094109) abstract

Analytical bond-order potential for the cadmium telluride binary system, D. K. Ward and X. W. Zhou and B. M. Wong and F. P. Doty and J. A. Zimmerman, PHYSICAL REVIEW B, 85, 115206 (2012). (DOI: 10.1103/PhysRevB.85.115206) abstract

Explicit all-atom modeling of realistically sized ligand-capped nanocrystals, Ananth P. Kaushik and Paulette Clancy, JOURNAL OF CHEMICAL PHYSICS, 136, 114702 (2012). (DOI: 10.1063/1.3689973) abstract

Lowering liquid-solid interfacial thermal resistance with nanopatterned surfaces, K. M. Issa and A. A. Mohamad, PHYSICAL REVIEW E, 85, 031602 (2012). (DOI: 10.1103/PhysRevE.85.031602) abstract

Quadrupolar spectra of nuclear spins in strained InxGa1-xAs quantum dots, Ceyhun Bulutay, PHYSICAL REVIEW B, 85, 115313 (2012). (DOI: 10.1103/PhysRevB.85.115313) abstract

Evaporation rate of water in hydrophobic confinement, Sumit Sharma and Pablo G. Debenedetti, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 109, 4365-4370 (2012). (DOI: 10.1073/pnas.1116167109) abstract

Local Structure Evolution and its Connection to Thermodynamic and Transport Properties of 1-Butyl-3-methylimidazolium Tetrafluoroborate and Water Mixtures by Molecular Dynamics Simulations, Xiujuan Zhong and Zhen Fan and Zhiping Liu and Dapeng Cao, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 3249-3263 (2012). (DOI: 10.1021/jp3001543) abstract

Signatures of fragile-to-strong transition in a binary metallic glass- forming liquid, K. N. Lad and N. Jakse and A. Pasturel, JOURNAL OF CHEMICAL PHYSICS, 136, 104509 (2012). (DOI: 10.1063/1.3692610) abstract

Self-Assembly Behavior of Thermoresponsive Bis-Solvophilic Linear Block Terpolymers: A Simulation Study, Othonas Moultos and Leonidas N. Gergidis and Costas Vlahos, MACROMOLECULES, 45, 2570-2579 (2012). (DOI: 10.1021/ma2025573) abstract

Phase separation and rotor self-assembly in active particle suspensions, J. Schwarz-Linek and C. Valeriani and A. Cacciuto and M. E. Cates and D. Marenduzzo and A. N. Morozov and W. C. K. Poon, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 109, 4052-4057 (2012). (DOI: 10.1073/pnas.1116334109) abstract

Atomic scale characterization of the conformational dynamics of a thermo-sensitive and a non-thermo-sensitive oligomer using vibrational spectra obtained from molecular dynamics, Sanket A. Deshmukh and Subramanian K. R. S. Sankaranarayanan and Derrick C. Mancini, POLYMER, 53, 1306-1320 (2012). (DOI: 10.1016/j.polymer.2012.01.022) abstract

Kinetic Monte Carlo and cellular particle dynamics simulations of multicellular systems, Elijah Flenner and Lorant Janosi and Bogdan Barz and Adrian Neagu and Gabor Forgacs and Ioan Kosztin, PHYSICAL REVIEW E, 85, 031907 (2012). (DOI: 10.1103/PhysRevE.85.031907) abstract

Role of Solvation Dynamics and Local Ordering of Water in Inducing Conformational Transitions in Poly(N-isopropylacrylamide) Oligomers through the LCST, Sanket A. Deshmukh and Subramanian K. R. S. Sankaranarayanan and Kamlesh Suthar and Derrick C. Mancini, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 2651-2663 (2012). (DOI: 10.1021/jp210788u) abstract

Proton Transport Pathways in NiFe-Hydrogenase, Isaiah Sumner and Gregory A. Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 2917-2926 (2012). (DOI: 10.1021/jp208512y) abstract

Site-Selective Cu Deposition on Pt Dendrimer-Encapsulated Nanoparticles: Correlation of Theory and Experiment, Emily V. Carino and Hyun You Kim and Graeme Henkelman and Richard M. Crooks, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 4153-4162 (2012). (DOI: 10.1021/ja209115e) abstract

Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics, Hegoi Manzano and Roland J. M. Pellenq and Franz- Josef Ulm and Markus J. Buehler and Adri C. T. van Duin, LANGMUIR, 28, 4187-4197 (2012). (DOI: 10.1021/la204338m) abstract

Carbon isotope doping induced interfacial thermal resistance and thermal rectification in graphene, Qing-Xiang Pei and Yong-Wei Zhang and Zhen-Dong Sha and Vivek B. Shenoy, APPLIED PHYSICS LETTERS, 100, 101901 (2012). (DOI: 10.1063/1.3692173) abstract

Interlayer shear effect on multilayer graphene subjected to bending, YongKuan Shen and HengAn Wu, APPLIED PHYSICS LETTERS, 100, 101909 (2012). (DOI: 10.1063/1.3693390) abstract

Tensile deformation induced structural rearrangement in amorphous silicon nitride, N. Liao and W. Xue and P. Yang and M. Zhang, JOURNAL OF STRUCTURAL CHEMISTRY, 53, 215-219 (2012). (DOI: 10.1134/S0022476612020023) abstract

Numerical and experimental modeling of jet formation during a high- velocity oblique impact of metal plates, S. P. Kiselev and V. I. Mali, COMBUSTION EXPLOSION AND SHOCK WAVES, 48, 214-225 (2012). (DOI: 10.1134/S0010508212020116) abstract

A coarse-grained model for beta-D-glucose based on force matching, Sergiy Markutsya and Yana A. Kholod and Ajitha Devarajan and Theresa L. Windus and Mark S. Gordon and Monica H. Lamm, THEORETICAL CHEMISTRY ACCOUNTS, 131, 1162 (2012). (DOI: 10.1007/s00214-012-1162-6) abstract

Left-right loading dependence of shock response of (111)//(112) Cu bicrystals: Deformation and spallation, Q. An and W. Z. Han and S. N. Luo and T. C. Germann and D. L. Tonks and W. A. Goddard III, JOURNAL OF APPLIED PHYSICS, 111, 053525 (2012). (DOI: 10.1063/1.3692079) abstract

Effects of heat treatment and contact resistance on the thermal conductivity of individual multiwalled carbon nanotubes using a Wollaston wire thermal probe, Michael F. P. Bifano and Jungkyu Park and Pankaj B. Kaul and Ajit K. Roy and Vikas Prakash, JOURNAL OF APPLIED PHYSICS, 111, 054321 (2012). (DOI: 10.1063/1.3691607) abstract

Kapitza conductance of symmetric tilt grain boundaries in graphene, Ajing Cao and Jianmin Qu, JOURNAL OF APPLIED PHYSICS, 111, 053529 (2012). (DOI: 10.1063/1.3692078) abstract

Radiation interaction with tilt grain boundaries in beta-SiC, Narasimhan Swaminathan and Marcin Wojdyr and Dane D. Morgan and Izabela Szlufarska, JOURNAL OF APPLIED PHYSICS, 111, 054918 (2012). (DOI: 10.1063/1.3693036) abstract

Tuning the Mechanical Properties of Graphene Oxide Paper and Its Associated Polymer Nanocomposites by Controlling Cooperative Intersheet Hydrogen Bonding, Owen C. Compton and Steven W. Cranford and Karl W. Putz and Zhi An and L. Catherine Brinson and Markus J. Buehler and SonBinh T. Nguyen, ACS NANO, 6, 2008-2019 (2012). (DOI: 10.1021/nn202928w) abstract

Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions, Clive R. Bealing and William J. Baumgardner and Joshua J. Choi and Tobias Hanrath and Richard G. Hennig, ACS NANO, 6, 2118-2127 (2012). (DOI: 10.1021/nn3000466) abstract

Optimal Length Scales Emerging from Shear Load Transfer in Natural Materials: Application to Carbon-Based Nanocomposite Design, Xiaoding Wei and Mohammad Naraghi and Horacio D. Espinosa, ACS NANO, 6, 2333-2344 (2012). (DOI: 10.1021/nn204506d) abstract

Large-Scale Atomistic Simulations of Environmental Effects on the Formation and Properties of Molecular Junctions, William R. French and Christopher R. Iacovella and Peter T. Cummings, ACS NANO, 6, 2779-2789 (2012). (DOI: 10.1021/nn300276m) abstract

Dynamical stability of iron under high-temperature and high-pressure conditions, L. T. Kong and J. F. Li and Q. W. Shi and H. J. Huang and K. Zhao, EPL, 97, 56004 (2012). (DOI: 10.1209/0295-5075/97/56004) abstract

Performance of mesoscale modeling methods for predicting rheological properties of charged polystyrene/water suspensions, P. R. Schunk and F. Pierce and J. B. Lechman and A. M. Grillet and P. J. In't Veld and H. Weiss and C. Stoltz and D. R. Heine, JOURNAL OF RHEOLOGY, 56, 353-384 (2012). (DOI: 10.1122/1.3690105) abstract

The melting and freezing of KI nanoparticles confined within zigzag single-walled carbon nanotubes based on molecular dynamics simulations, Yin Wang and Jingling Shao and Xiaolei Zhu, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 983, 38-44 (2012). (DOI: 10.1016/j.comptc.2011.12.019) abstract

Molecular Dynamics Simulations of Silica Nanoparticles Grafted with Poly(ethylene oxide) Oligomer Chains, Bingbing Hong and Athanassios Z. Panagiotopoulos, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 2385-2395 (2012). (DOI: 10.1021/jp2112582) abstract

The impact of a variety of point defects on the inception of plastic deformation in dislocation-free metals, I. Salehinia and D. F. Bahr, SCRIPTA MATERIALIA, 66, 339-342 (2012). (DOI: 10.1016/j.scriptamat.2011.11.028) abstract

Atomistic simulations of intersection cross-slip nucleation in L1(2) Ni3Al, S. I. Rao and D. M. Dimiduk and T. A. Parthasarathy and M. D. Uchic and C. Woodward, SCRIPTA MATERIALIA, 66, 410-413 (2012). (DOI: 10.1016/j.scriptamat.2011.12.002) abstract

Thermal transport across carbon nanotubes connected by molecular linkers, Jun Liu and Mohamed Alhashme and Ronggui Yang, CARBON, 50, 1063-1070 (2012). (DOI: 10.1016/j.carbon.2011.10.014) abstract

Effect of defects on fracture strength of graphene sheets, M. C. Wang and C. Yan and L. Ma and N. Hu and M. W. Chen, COMPUTATIONAL MATERIALS SCIENCE, 54, 236-239 (2012). (DOI: 10.1016/j.commatsci.2011.10.032) abstract

Investigating the deformation of nanocrystalline copper with microscale kinematic metrics and molecular dynamics, Garritt J. Tucker and Shreevant Tiwari and Jonathan A. Zimmerman and David L. McDowell, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 60, 471-486 (2012). (DOI: 10.1016/j.jmps.2011.11.007) abstract

Implementing molecular dynamics on hybrid high performance computers - Particle-particle particle-mesh, W. Michael Brown and Axel Kohlmeyer and Steven J. Plimpton and Arnold N. Tharrington, COMPUTER PHYSICS COMMUNICATIONS, 183, 449-459 (2012). (DOI: 10.1016/j.cpc.2011.10.012) abstract

Interpenetrating networks in Zr-Cu-Al and Zr-Cu metallic glasses, C. C. Wang and C. H. Wong, INTERMETALLICS, 22, 13-16 (2012). (DOI: 10.1016/j.intermet.2011.10.022) abstract

Influence of solutes on the competition between mesoscopic grain boundary sliding and coupled grain boundary motion, Jonathan Schaefer and Karsten Albe, SCRIPTA MATERIALIA, 66, 315-317 (2012). (DOI: 10.1016/j.scriptamat.2011.11.031) abstract

Nanoparticle Geometrical Effect on Structure, Dynamics and Anisotropic Viscosity of Polyethylene Nanocomposites, Ying Li and Martin Kroeger and Wing Kam Liu, MACROMOLECULES, 45, 2099-2112 (2012). (DOI: 10.1021/ma202289a) abstract

Enhanced thermoelectric performance of graphene nanoribbons, H. Zheng and H. J. Liu and X. J. Tan and H. Y. Lv and L. Pan and J. Shi and X. F. Tang, APPLIED PHYSICS LETTERS, 100, 093104 (2012). (DOI: 10.1063/1.3689780) abstract

Nitrogen doping and vacancy effects on the mechanical properties of graphene: A molecular dynamics study, Bohayra Mortazavi and Said Ahzi and Valerie Toniazzo and Yves Remond, PHYSICS LETTERS A, 376, 1146-1153 (2012). (DOI: 10.1016/j.physleta.2011.11.034) abstract

Mechanical behavior of linear amorphous polymers: Comparison between molecular dynamics and finite-element simulations, Mathieu Solar and Hendrik Meyer and Christian Gauthier and Christophe Fond and Olivier Benzerara and Robert Schirrer and Joerg Baschnagel, PHYSICAL REVIEW E, 85, 021808 (2012). (DOI: 10.1103/PhysRevE.85.021808) abstract

Thermal boundary resistance at the graphene-graphene interface estimated by molecular dynamics simulations, D. Konatham and D. V. Papavassiliou and A. Striolo, CHEMICAL PHYSICS LETTERS, 527, 47-50 (2012). (DOI: 10.1016/j.cplett.2012.01.007) abstract

Nanoparticle manipulation by thermal gradient, Ning Wei and Hui-Qiong Wang and Jin-Cheng Zheng, NANOSCALE RESEARCH LETTERS, 7, 154 (2012). (DOI: 10.1186/1556-276X-7-154) abstract

Evidence of active regions for ion transport in lithium silicate glasses using the isoconfigurational ensemble, R. A. Montani and C. Balbuena and M. A. Frechero, SOLID STATE IONICS, 209, 5-8 (2012). (DOI: 10.1016/j.ssi.2011.12.009) abstract

Computational Studies for Reduced Graphene Oxide in Hydrogen-Rich Environment, Ramin M. Abolfath and Kyeongjae Cho, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 1820-1827 (2012). (DOI: 10.1021/jp2107439) abstract

Molecular Dynamics Simulations of Interactions between Polyanilines in Their Inclusion Complexes with beta-Cyclodextrins, Syamal S. Tallury and Margaret B. Smyth and Enes Cakmak and Melissa A. Pasquinelli, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 2023-2030 (2012). (DOI: 10.1021/jp206745q) abstract

Reversible Control of the Orientation of Iodine Molecules inside the AlPO4-11 Crystals, Juanmei Hu and Dingdi Wang and Wenhao Guo and Shengwang Du and Z. K. Tang, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 4423-4430 (2012). (DOI: 10.1021/jp210451q) abstract

A Computationally Efficient Treatment of Polarizable Electrochemical Cells Held at a Constant Potential, Matt K. Petersen and Revati Kumar and Henry S. White and Gregory A. Voth, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 4903-4912 (2012). (DOI: 10.1021/jp210252g) abstract

Twisting graphene nanoribbons into carbon nanotubes, O. O. Kit and T. Tallinen and L. Mahadevan and J. Timonen and P. Koskinen, PHYSICAL REVIEW B, 85, 085428 (2012). (DOI: 10.1103/PhysRevB.85.085428) abstract

Kinetic nanofriction: a mechanism transition from quasi-continuous to ballistic-like Brownian regime, Mehdi Jafary-Zadeh and Chilla Damodara Reddy and Viacheslav Sorkin and Yong-Wei Zhang, NANOSCALE RESEARCH LETTERS, 7, 148 (2012). (DOI: 10.1186/1556-276X-7-148) abstract

Crystal nucleation and the solid-liquid interfacial free energy, Vladimir G. Baidakov and Azat O. Tipeev, JOURNAL OF CHEMICAL PHYSICS, 136, 074510 (2012). (DOI: 10.1063/1.3678214) abstract

A generalized solid-state nudged elastic band method, Daniel Sheppard and Penghao Xiao and William Chemelewski and Duane D. Johnson and Graeme Henkelman, JOURNAL OF CHEMICAL PHYSICS, 136, 074103 (2012). (DOI: 10.1063/1.3684549) abstract

Molecular Simulations of Wetting of a Rough Surface by an Oily Fluid: Effect of Topology, Chemistry, and Droplet Size on Wetting Transition Rates, Elizabeth S. Savoy and Fernando A. Escobedo, LANGMUIR, 28, 3412-3419 (2012). (DOI: 10.1021/la203921h) abstract

Single-file diffusion and kinetics of template-assisted assembly of colloids, Chandana Mondal and Surajit Sengupta, PHYSICAL REVIEW E, 85, 020402 (2012). (DOI: 10.1103/PhysRevE.85.020402) abstract

Effect of cross-linker length on the thermal and volumetric properties of cross-linked epoxy networks: A molecular simulation study, Nipun J. Soni and Po-Han Lin and Rajesh Khare, POLYMER, 53, 1015-1019 (2012). (DOI: 10.1016/j.polymer.2011.12.051) abstract

Molecular Dynamics Simulations of Ion-Bombarded Graphene, Edson P. Bellido and Jorge M. Seminario, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 4044-4049 (2012). (DOI: 10.1021/jp208049t) abstract

Dynamics of Confined Reactive Water in Smectite Clay-Zeolite Composites, Michael C. Pitman and Adri C. T. van Duin, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 3042-3053 (2012). (DOI: 10.1021/ja208894m) abstract

Dynamics near a liquid-liquid phase transition in a non-tetrahedral liquid: The case of gallium, Samuel Cajahuaringa and Maurice de Koning and Alex Antonelli, JOURNAL OF CHEMICAL PHYSICS, 136, 064513 (2012). (DOI: 10.1063/1.3684550) abstract

Hydrophobic Drying and Hysteresis at Different Length Scales by Molecular Dynamics Simulations, Yajie Lei and Yongsheng Leng, LANGMUIR, 28, 3152-3158 (2012). (DOI: 10.1021/la203646f) abstract

Interchain Monomer Contact Probability in Two-Dimensional Polymer Solutions, N. Schulmann and H. Meyer and J. P. Wittmer and A. Johner and J. Baschnagel, MACROMOLECULES, 45, 1646-1651 (2012). (DOI: 10.1021/ma300085a) abstract

Bridging the rheology of granular flows in three regimes, Sebastian Chialvo and Jin Sun and Sankaran Sundaresan, PHYSICAL REVIEW E, 85, 021305 (2012). (DOI: 10.1103/PhysRevE.85.021305) abstract

Reduced-order molecular-dynamics model for polystyrene by equivalent- structure coarse graining, Anand Srivastava and Somnath Ghosh, PHYSICAL REVIEW E, 85, 026702 (2012). (DOI: 10.1103/PhysRevE.85.026702) abstract

Optimizing the thermoelectric performance of zigzag and chiral carbon nanotubes, Xiaojian Tan and Huijun Liu and Yanwei Wen and Hongyan Lv and Lu Pan and Jing Shi and Xinfeng Tang, NANOSCALE RESEARCH LETTERS, 7, 1-7 (2012). (DOI: 10.1186/1556-276X-7-116) abstract

Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries in alpha-Fe, M. A. Tschopp and K. N. Solanki and F. Gao and X. Sun and M. A. Khaleel and M. F. Horstemeyer, PHYSICAL REVIEW B, 85, 064108 (2012). (DOI: 10.1103/PhysRevB.85.064108) abstract

Computing Free Energy of a Large-Scale Allosteric Transition in Adenylate Kinase Using All Atom Explicit Solvent Simulations, Davit A. Potoyan and Pavel I. Zhuravlev and Garegin A. Papoian, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 1709-1715 (2012). (DOI: 10.1021/jp209980b) abstract

Topology-dominated dynamic wetting of the precursor chain in a hydrophilic interior corner, Quanzi Yuan and Ya-Pu Zhao, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 468, 310-322 (2012). (DOI: 10.1098/rspa.2011.0305) abstract

Free energy landscapes for homogeneous nucleation of ice for a monatomic water model, Aleks Reinhardt and Jonathan P. K. Doye, JOURNAL OF CHEMICAL PHYSICS, 136, 054501 (2012). (DOI: 10.1063/1.3677192) abstract

Structure of a 2 degrees (010) Cu twist boundary interface and the segregation of vacancies and He atoms, Enrique Martinez and John P. Hirth and Michael Nastasi and Alfredo Caro, PHYSICAL REVIEW B, 85, 060101 (2012). (DOI: 10.1103/PhysRevB.85.060101) abstract

Self-assembly of free-standing graphene nano-ribbons, Andrew Li Jian Pang and Viacheslav Sorkin and Yong-Wei Zhang and David J. Srolovitz, PHYSICS LETTERS A, 376, 973-977 (2012). (DOI: 10.1016/j.physleta.2011.12.039) abstract

van der Waals density functional study of CO2 binding in zeolitic imidazolate frameworks, Keith G. Ray and David Olmsted and Ning He and Yao Houndonougbo and Brian B. Laird and Mark Asta, PHYSICAL REVIEW B, 85, 085410 (2012). (DOI: 10.1103/PhysRevB.85.085410) abstract

Experimental and Computational Study of the Effect of Alcohols on the Solution and Adsorption Properties of a Nonionic Symmetric Triblock Copolymer, Xiaomeng Liu and Feng He and Carlos Salas and Melissa A. Pasquinelli and Jan Genzer and Orlando J. Rojas, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 1289-1298 (2012). (DOI: 10.1021/jp207190c) abstract

Glass Forming Ability and Alloying Effect of a Noble-Metal-Based Glass Former, Luis G. V. Goncalves and Claudio J. DaSilva and Jose P. Rino, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 1356-1359 (2012). (DOI: 10.1021/jp208244n) abstract

Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic, Tod A. Pascal and Shiang-Tai Lin and William A. Goddard III and Yousung Jung, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 294-298 (2012). (DOI: 10.1021/jz201612y) abstract

Molecular Dynamics Study of Slip Behaviors: Role of a Soft Attractive Tail, Sangrak Kim, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 60, 625-627 (2012). (DOI: 10.3938/jkps.60.625) abstract

Variation of adhesive force in the nanoscale contact, Duan Fang-Li and Wang Guang-Jian and Qiu He-Bing, ACTA PHYSICA SINICA, 61, 046801 (2012). abstract

Confined Water Dissociation in Microporous Defective Silicates: Mechanism, Dipole Distribution, and Impact on Substrate Properties, Hegoi Manzano and Sina Moeini and Francis Marinelli and Adri C. T. van Duin and Franz-Josef Ulm and Roland J. -M. Pellenq, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 2208-2215 (2012). (DOI: 10.1021/ja209152n) abstract

Specific Material Recognition by Small Peptides Mediated by the Interfacial Solvent Structure, Julian Schneider and Lucio Colombi Ciacchi, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 2407-2413 (2012). (DOI: 10.1021/ja210744g) abstract

Molecular dynamics simulation of ion focusing and crowdion formation in self-ion-irradiated Fe, Di Chen and Lin Shao, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 272, 33-36 (2012). (DOI: 10.1016/j.nimb.2011.01.027) abstract

Dynamical behavior of the kink motion in carbon nanotubes, X. Y. Li and K. W. Zhang and X. Y. Peng and S. M. Li and X. J. Tan and J. X. Zhong, EUROPEAN PHYSICAL JOURNAL B, 85, 64 (2012). (DOI: 10.1140/epjb/e2012-20769-y) abstract

Formation of twins in sapphire under shock wave loading: Atomistic simulations, A. Yu. Kuksin and A. V. Yanilkin, JOURNAL OF APPLIED PHYSICS, 111, 033513 (2012). (DOI: 10.1063/1.36813211) abstract

Shear induced chemical mixing in heterogeneous systems, Yinon Ashkenazy and Nhon Q. Vo and Daniel Schwen and Robert S. Averback and Pascal Bellon, ACTA MATERIALIA, 60, 984-993 (2012). (DOI: 10.1016/j.actamat.2011.11.014) abstract

Gliding at interface during thin film buckling: A coupled atomistic/elastic approach, A. Ruffini and J. Durinck and J. Colin and C. Coupeau and J. Grilhe, ACTA MATERIALIA, 60, 1259-1267 (2012). (DOI: 10.1016/j.actamat.2011.11.041) abstract

Core structure of a screw dislocation in Ti from density functional theory and classical potentials, M. Ghazisaeidi and D. R. Trinkle, ACTA MATERIALIA, 60, 1287-1292 (2012). (DOI: 10.1016/j.actamat.2011.11.024) abstract

New interatomic potential for computation of mechanical and thermodynamic properties of uranium in a wide range of pressures and temperatures, D. E. Smirnova and S. V. Starikov and V. V. Stegailov, PHYSICS OF METALS AND METALLOGRAPHY, 113, 107-116 (2012). (DOI: 10.1134/S0031918X12020147) abstract

Nanowire Failure: Long = Brittle and Short = Ductile, Zhaoxuan Wu and Yong-Wei Zhang and Mark H. Jhon and Huajian Gao and David J. Srolovitz, NANO LETTERS, 12, 910-914 (2012). (DOI: 10.1021/nl203980u) abstract

Modeling of radiation hardening in ferritic/martensitic steel using multi-scale approach, N. Naveen Kumar and P. V. Durgaprasad and B. K. Dutta and G. K. Dey, COMPUTATIONAL MATERIALS SCIENCE, 53, 258-267 (2012). (DOI: 10.1016/j.commatsci.2011.08.035) abstract

Thickness and chirality effects on tensile behavior of few-layer graphene by molecular dynamics simulations, Bohayra Mortazavi and Yves Remond and Said Ahzi and Valerie Toniazzo, COMPUTATIONAL MATERIALS SCIENCE, 53, 298-302 (2012). (DOI: 10.1016/j.commatsci.2011.08.018) abstract

Mechanical Properties of Graphene Nanobuds: A Molecular Dynamics Study, Yongping Zheng and Lanqing Xu and Zheyong Fan and Ning Wei and Yu Lu and Zhigao Huang, CURRENT NANOSCIENCE, 8, 89-96 (2012). abstract

Nitrogen doping and curvature effects on thermal conductivity of graphene: A non-equilibrium molecular dynamics study, Bohayra Mortazavi and Ali Rajabpour and Said Ahzi and Yves Remond and S. Mehdi Vaez Allaei, SOLID STATE COMMUNICATIONS, 152, 261-264 (2012). (DOI: 10.1016/j.ssc.2011.11.035) abstract

Orientation dependence of the nucleation and growth of partial dislocations and possible twinning mechanisms in aluminum, Nitin P. Daphalapurkar and K. T. Ramesh, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 60, 277-294 (2012). (DOI: 10.1016/j.jmps.2011.10.009) abstract

Molecular dynamics simulations of nafion and sulfonated poly ether sulfone membranes II. Dynamic properties of water and hydronium, Takahiro Ohkubo and Koh Kidena and Naohiko Takimoto and Akihiro Ohira, JOURNAL OF MOLECULAR MODELING, 18, 533-540 (2012). (DOI: 10.1007/s00894-011-1091-7) abstract

Effect of Chain Stiffness on Nanoparticle Segregation in Polymer/Nanoparticle Blends Near a Substrate, Venkat Padmanabhan and Amalie L. Frischknecht and Michael E. Mackay, MACROMOLECULAR THEORY AND SIMULATIONS, 21, 98-105 (2012). (DOI: 10.1002/mats.201100048) abstract

Molecular Dynamics Investigation of the Thermo-Responsive Polymer Poly(N-isopropylacrylamide), Mohammad Alaghemandi and Eckhard Spohr, MACROMOLECULAR THEORY AND SIMULATIONS, 21, 106-112 (2012). (DOI: 10.1002/mats.201100071) abstract

Effects of 3d Transition Metal Elements in the B2-FeAl Structure, P. -H. Chen and T. Tang and Y. Long, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 43A, 757-762 (2012). (DOI: 10.1007/s11661-011-0893-7) abstract

A deformation-fluctuation hybrid method for fast evaluation of elastic constants with many-body potentials, Yubao Zhen and Chengbiao Chu, COMPUTER PHYSICS COMMUNICATIONS, 183, 261-265 (2012). (DOI: 10.1016/j.cpc.2011.09.006) abstract

A molecular dynamics implementation of the 3D Mercedes-Benz water model, T. Hynninen and C. L. Dias and A. Mkrtchyan and V. Heinonen and M. Karttunen and A. S. Foster and T. Ala-Nissila, COMPUTER PHYSICS COMMUNICATIONS, 183, 363-369 (2012). (DOI: 10.1016/j.cpc.2011.09.008) abstract

Molecular dynamics simulation study of the growth of a rough amorphous carbon film by the grazing incidence of energetic carbon atoms, Minwoong Joe and Myoung-Woon Moon and Jungsoo Oh and Kyu-Hwan Lee and Kwang-Ryeol Lee, CARBON, 50, 404-410 (2012). (DOI: 10.1016/j.carbon.2011.08.053) abstract

Influence of chemisorption on the thermal conductivity of graphene nanoribbons, Shih-Kai Chien and Yue-Tzu Yang and Cha'o-Kuang Chen, CARBON, 50, 421-428 (2012). (DOI: 10.1016/j.carbon.2011.08.056) abstract

Prediction of 3D elastic moduli and Poisson's ratios of pillared graphene nanostructures, Sangwook Sihn and Vikas Varshney and Ajit K. Roy and Barry L. Farmer, CARBON, 50, 603-611 (2012). (DOI: 10.1016/j.carbon.2011.09.019) abstract

Thickness of Hydroxyapatite Nanocrystal Controls Mechanical Properties of the Collagen-Hydroxyapatite Interface, Zhao Qin and Alfonso Gautieri and Arun K. Nair and Hadass Inbar and Markus J. Buehler, LANGMUIR, 28, 1982-1992 (2012). (DOI: 10.1021/la204052a) abstract

Shear viscosity enhancement in water-nanoparticle suspensions, Ganesh Balasubramanian and Swarnendu Sen and Ishwar K. Puri, PHYSICS LETTERS A, 376, 860-863 (2012). (DOI: 10.1016/j.physleta.2011.12.041) abstract

Accelerating molecular monte carlo simulations using distance and orientation-dependent energy tables: Tuning from atomistic accuracy to smoothed "coarse-grained" models, Steven Lettieri and Daniel M. Zuckerman, JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 268-275 (2012). (DOI: 10.1002/jcc.21970) abstract

Dynamics of solvent-free grafted nanoparticles, Alexandros Chremos and Athanassios Z. Panagiotopoulos and Donald L. Koch, JOURNAL OF CHEMICAL PHYSICS, 136, 044902 (2012). (DOI: 10.1063/1.3679442) abstract

Modifying thermal transport in electrically conducting polymers: Effects of stretching and combining polymer chains, Souvik Pal and Ganesh Balasubramanian and Ishwar K. Puri, JOURNAL OF CHEMICAL PHYSICS, 136, 044901 (2012). (DOI: 10.1063/1.3678848) abstract

Melting and superheating of sI methane hydrate: Molecular dynamics study, Grigory S. Smirnov and Vladimir V. Stegailov, JOURNAL OF CHEMICAL PHYSICS, 136, 044523 (2012). (DOI: 10.1063/1.3679860) abstract

Fast protocol for equilibration of entangled and branched polymer chains, Yelena R. Sliozberg and Jan W. Andzelm, CHEMICAL PHYSICS LETTERS, 523, 139-143 (2012). (DOI: 10.1016/j.cplett.2011.12.040) abstract

Extending the Density Functional Tight Binding Method to Carbon Under Extreme Conditions, Nir Goldman and Laurence E. Fried, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 2198-2204 (2012). (DOI: 10.1021/jp206768x) abstract

Shock-Induced Inelastic Deformation in Oriented Crystalline Pentaerythritol Tetranitrate, Reilly M. Eason and Thomas D. Sewell, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 2226-2239 (2012). (DOI: 10.1021/jp206826d) abstract

Multiscale modeling of size-dependent elastic properties of carbon nanotube/polymer nanocomposites with interfacial imperfections, Seunghwa Yang and Suyoung Yu and Woomin Kyoung and Do-Suck Han and Maenghyo Cho, POLYMER, 53, 623-633 (2012). (DOI: 10.1016/j.polymer.2011.11.052) abstract

Properties of Random Block Copolymer Morphologies: Molecular Dynamics and Single-Chain-in-Mean-Field Simulations, Birger Steinmueller and Marcus Mueller and Keith R. Hambrecht and Grant D. Smith and Dmitry Bedrov, MACROMOLECULES, 45, 1107-1117 (2012). (DOI: 10.1021/ma202311e) abstract

Synthesis of single-component metallic glasses by thermal spray of nanodroplets on amorphous substrates, Qi An and Sheng-Nian Luo and William A. Goddard III and W. Z. Han and B. Arman and William L. Johnson, APPLIED PHYSICS LETTERS, 100, 041909 (2012). (DOI: 10.1063/1.3675909) abstract

Enhancing and tuning phonon transport at vibrationally mismatched solid-solid interfaces, Timothy S. English and John C. Duda and Justin L. Smoyer and Donald A. Jordan and Pamela M. Norris and Leonid V. Zhigilei, PHYSICAL REVIEW B, 85, 035438 (2012). (DOI: 10.1103/PhysRevB.85.035438) abstract

An adaptive hierarchical domain decomposition method for parallel contact dynamics simulations of granular materials, Zahra Shojaaee and M. Reza Shaebani and Lothar Brendel and Janos Toeroek and Dietrich E. Wolf, JOURNAL OF COMPUTATIONAL PHYSICS, 231, 612-628 (2012). (DOI: 10.1016/j.jcp.2011.09.024) abstract

Role of Confinement and Surface Affinity on Filling Mechanisms and Sorption Hysteresis of Water in Nanopores, Ezequiel de la Llave and Valeria Molinero and Damian A. Scherlis, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 1833-1840 (2012). (DOI: 10.1021/jp206580z) abstract

Improbability of Void Growth in Aluminum via Dislocation Nucleation under Typical Laboratory Conditions, L. D. Nguyen and D. H. Warner, PHYSICAL REVIEW LETTERS, 108, 035501 (2012). (DOI: 10.1103/PhysRevLett.108.035501) abstract

Rheology of Ring Polymer Melts: From Linear Contaminants to Ring-Linear Blends, Jonathan D. Halverson and Gary S. Grest and Alexander Y. Grosberg and Kurt Kremer, PHYSICAL REVIEW LETTERS, 108, 038301 (2012). (DOI: 10.1103/PhysRevLett.108.038301) abstract

A Many-Body Dissipative Particle Dynamics Study of Forced Water-Oil Displacement in Capillary, Chen Chen and Lin Zhuang and Xuefeng Li and Jinfeng Dong and Juntao Lu, LANGMUIR, 28, 1330-1336 (2012). (DOI: 10.1021/la204207s) abstract

Layer-by-Layer Assembly of Polyelectrolyte Chains and Nanoparticles on Nanoporous Substrates: Molecular Dynamics Simulations, Jan-Michael Y. Carrillo and Andrey V. Dobrynin, LANGMUIR, 28, 1531-1538 (2012). (DOI: 10.1021/la203940w) abstract

Energy-based yield criterion for PMMA from large-scale molecular dynamics simulations, Eugenio Jaramillo and Nathaniel Wilson and Stephen Christensen and Jonathan Gosse and Alejandro Strachan, PHYSICAL REVIEW B, 85, 024114 (2012). (DOI: 10.1103/PhysRevB.85.024114) abstract

Mechanical properties of nanocrystalline copper under thermal load, Yongsoo Choi and Youngho Park and Sangil Hyun, PHYSICS LETTERS A, 376, 758-762 (2012). (DOI: 10.1016/j.physleta.2011.12.027) abstract

Molecular dynamics study of vapor-liquid equilibria and transport properties of sodium and lithium based on EAM potentials, Atanu K. Metya and Abhiram Hens and Jayant K. Singh, FLUID PHASE EQUILIBRIA, 313, 16-24 (2012). (DOI: 10.1016/j.fluid.2011.08.026) abstract

Theoretical study of breaking and slipping processes for HMX/graphite interface, Y. Long and Y. G. Liu and F. D. Nie and J. Chen, APPLIED SURFACE SCIENCE, 258, 2384-2392 (2012). (DOI: 10.1016/j.apsusc.2011.10.052) abstract

Molecular dynamics simulations of ramp-compressed copper, A. Higginbotham and J. Hawreliak and E. M. Bringa and G. Kimminau and N. Park and E. Reed and B. A. Remington and J. S. Wark, PHYSICAL REVIEW B, 85, 024112 (2012). (DOI: 10.1103/PhysRevB.85.024112) abstract

Exohedral Hydrogen Chemisorption on a Carbon Nanotube: The Clustering Effect, Wanda Andreoni and Alessandro Curioni and Jaap M. H. Kroes and Fabio Pietrucci and Oliver Groening, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 269-275 (2012). (DOI: 10.1021/jp208501b) abstract

Computer Simulations of Gas Diffusion in Polystyrene-C-60 Fullerene Nanocomposites Using Trajectory Extending Kinetic Monte Carlo Method, Ben Hanson and Victor Pryamitsyn and Venkat Ganesan, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 95-103 (2012). (DOI: 10.1021/jp209294t) abstract

Ionic Aggregate Structure in Ionomer Melts: Effect of Molecular Architecture on Aggregates and the Ionomer Peak, Lisa M. Hall and Michelle E. Seitz and Karen I. Winey and Kathleen L. Opper and Kenneth B. Wagener and Mark J. Stevens and Amalie L. Frischknecht, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 574-587 (2012). (DOI: 10.1021/ja209142b) abstract

Interatomic potential for uranium in a wide range of pressures and temperatures, D. E. Smirnova and S. V. Starikov and V. V. Stegailov, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, 015702 (2012). (DOI: 10.1088/0953-8984/24/1/015702) abstract

Temperature-pressure-induced solid-solid < 100 > to < 110 > reorientation in FCC metallic nanowire: a molecular dynamic study, Vijay Kumar Sutrakar and D. Roy Mahapatra and A. C. R. Pillai, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, 015401 (2012). (DOI: 10.1088/0953-8984/24/1/015401) abstract

Deformation and spallation of shocked Cu bicrystals with Sigma 3 coherent and symmetric incoherent twin boundaries, W. Z. Han and Q. An and S. N. Luo and T. C. Germann and D. L. Tonks and W. A. Goddard III, PHYSICAL REVIEW B, 85, 024107 (2012). (DOI: 10.1103/PhysRevB.85.024107) abstract

Computational study on entanglement length and pore size of carbon nanotube buckypaper, Ying Li and Martin Kroeger, APPLIED PHYSICS LETTERS, 100, 021907 (2012). (DOI: 10.1063/1.3675912) abstract

Understanding controls on interfacial wetting at epitaxial graphene: Experiment and theory, Hua Zhou and P. Ganesh and Volker Presser and Matthew C. F. Wander and Paul Fenter and Paul R. C. Kent and De-en Jiang and Ariel A. Chialvo and John McDonough and Kevin L. Shuford and Yury Gogotsi, PHYSICAL REVIEW B, 85, 035406 (2012). (DOI: 10.1103/PhysRevB.85.035406) abstract

Analysis of the solvation structure of rubidium bromide under nanoconfinement, Katherine A. Phillips and Jeremy C. Palmer and Keith E. Gubbins, MOLECULAR SIMULATION, 38, 1209-1220 (2012). (DOI: 10.1080/08927022.2012.713484) abstract

Shear viscosity of linear alkanes through molecular simulations: quantitative tests for n-decane and n-hexadecane, Rajdeep Singh Payal and S. Balasubramanian and Indranil Rudra and Kunj Tandon and Ingo Mahlke and David Doyle and Roger Cracknell, MOLECULAR SIMULATION, 38, 1234-1241 (2012). (DOI: 10.1080/08927022.2012.702423) abstract

Thirty-five years of biomolecular simulation: development of methodology, force fields and software, Wilfred F. van Gunsteren and Jozica Dolenc, MOLECULAR SIMULATION, 38, 1271-1281 (2012). (DOI: 10.1080/08927022.2012.701744) abstract

Developing Performance-Portable Molecular Dynamics Kernels in OpenCL, S. J. Pennycook and S. A. Jarvis, 2012 SC COMPANION: HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SCC), 386-395 (2012). (DOI: 10.1109/SC.Companion.2012.58) abstract

ATOMISTIC MECHANISMS OF ENHANCING ENERGY CONVERSION EFFICIENCY OF NANOSTRUCTURED THERMOELECTRICS, Ming Hu and Xiaoliang Zhang and Konstantinos P. Giapis and Dimos Poulikakos, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2011, VOL 4, PTS A AND B, 1695-1702 (2012). abstract

HEAT DISSIPATION MECHANISM AT SUPPORTED CNT-CNT JUNCTIONS, Liang Chen and Satish Kumar, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE, 2012, VOL 1, 559-566 (2012). abstract

ANHARMONIC PHONON DISPERSION RELATIONS, GROUP VELOCITIES, AND BRANCH- DEPENDENT SPECIFIC HEAT CAPACITIES MEASURED DIRECTLY FROM MOLECULAR DYNAMICS SIMULATIONS AT FINITE TEMPERATURES, Timothy S. English and Thomas W. Kenny and Justin L. Smoyer and Christopher H. Baker and Nam Q. Le and John C. Duda and Pamela M. Norris and Patrick E. Hopkins, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE, 2012, VOL 1, 617-624 (2012). abstract

Modeling the initial stage of crosslinked aromatic hydrocarbon polymer pyrolysis, Tapan Desai and John Lawson and Pawel Keblinski, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE, 2012, VOL 2, 197-203 (2012). abstract

MASSIVELY PARALLEL GRANULAR MEDIA MODELING OF ROBOT-TERRAIN INTERACTIONS, Rudranarayan M. Mukherjee and Ryan Houlihan, PROCEEDINGS OF THE ASME INTERNATIONAL DESIGN ENGINEERING TECHNICAL CONFERENCES AND COMPUTERS AND INFORMATION IN ENGINEERING CONFERENCE, VOL 6, 71-78 (2012). abstract

LASER SHOCK INDUCED NANO-PATTERNING OF GRAPHENE, Ji Li and Gary J. Cheng and Rongjun Zhang and Hanqing Jiang, PROCEEDINGS OF THE ASME INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE, 2012, 545-551 (2012). abstract

AFM-BASED NANOINDENTATION PROCESS: A COMPARATIVE STUDY, Rapeepan Promyoo and Hazim El-Mounayri and Kody Varahramyan, PROCEEDINGS OF THE ASME INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE, 2012, 869-878 (2012). abstract

ROLE OF EDGE CHIRALITY AND ISOTOPE DOPING IN THERMAL TRANSPORT AND THERMAL RECTIFICATION IN GRAPHENE NANORIBBONS, Yan Wang and Xiulin Ruan, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2011, VOL 10, PTS A AND B, 315-322 (2012). abstract

VIBRATIONAL CONTRIBUTION TO THERMAL CONDUCTIVITY OF SILICON NEAR SOLID- LIQUID TRANSITION, Christopher H. Baker and Chengping Wu and Richard N. Salaway and Leonid V. Zhigilei and Pamela M. Norris, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2011, VOL 10, PTS A AND B, 351-355 (2012). abstract

THERMAL CONDUCTIVITY OF CRYSTALLINE NANOPOROUS SILICON USING MOLECULAR DYNAMICS SIMULATIONS, Jin Fang and Laurent Pilon, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2011, VOL 10, PTS A AND B, 377-386 (2012). abstract

THERMAL TRANSPORT ACROSS CARBON NANOTUBE CONNECTED BY MOLECULAR LINKERS, Jun Liu and Mohamed Alhashme and Ronggui Yang, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2011, VOL 10, PTS A AND B, 395-396 (2012). abstract

MOLECULAR DYNAMICS MODELING OF THERMAL CONDUCTANCE AT ATOMICALLY CLEAN AND DISORDERED SILICON/ALUMINUM INTERFACES, Woon Ih Choi and Kwiseon Kim and Sreekant Narurmanchi, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2011, VOL 10, PTS A AND B, 397-404 (2012). abstract

PHONON TRANSPORT IN CARBON NANOTUBE AEROGELS, Lin Hu and Haibin Chen and Gabriella Coloyan and Alan J. H. McGaughey, PROCEEDINGS OF THE ASME MICRO/NANOSCALE HEAT AND MASS TRANSFER INTERNATIONAL CONFERENCE, 2012, 555-558 (2012). abstract

THE EFFECTS OF DIAMETER AND CHIRALITY IN THE THERMAL TRANSPORT IN FREE- STANDING AND SUPPORTED CARBON-NANOTUBES, Bo Qiu and Yan Wang and Qing Zhao and Xiulin Ruan, PROCEEDINGS OF THE ASME MICRO/NANOSCALE HEAT AND MASS TRANSFER INTERNATIONAL CONFERENCE, 2012, 633-638 (2012). abstract

THERMOMECHANICAL BEHAVIOR OF GAN NANOWIRES DURING TENSILE LOADING AND UNLOADING, Kwangsub Jung and Maenghyo Cho and Min Zhou, PROCEEDINGS OF THE ASME MICRO/NANOSCALE HEAT AND MASS TRANSFER INTERNATIONAL CONFERENCE, 2012, 785-788 (2012). abstract

Nanostructures Length Effect on Phase Transition Phenomena of Ultra- thin Liquid Film from a Nanostructured Surface: A Molecular Dynamics Study, A. K. M. M. Morshed and T. C. Paul and Jamil A. Khan, PROCEEDINGS OF THE ASME 9TH INTERNATIONAL CONFERENCE ON NANOCHANNELS, MICROCHANNELS AND MINICHANNELS 2011, VOL 2, 237-244 (2012). abstract

OSMOSIS AND SOLUTE SIZE: A MOLECULAR DYNAMICS STUDY, James Cannon and Daejoong Kim and Shigeo Maruyama and Junichiro Shiomi, PROCEEDINGS OF THE ASME 9TH INTERNATIONAL CONFERENCE ON NANOCHANNELS, MICROCHANNELS AND MINICHANNELS 2011, VOL 2, 245-248 (2012). abstract

PHYSICAL MECHANISMS OF THERMAL TRANSPORT IN NANOFLUIDS, John Shelton and Frank Pyrtle III, PROCEEDINGS OF THE ASME 9TH INTERNATIONAL CONFERENCE ON NANOCHANNELS, MICROCHANNELS AND MINICHANNELS 2011, VOL 2, 255-258 (2012). abstract

UNUSUAL SCALING OBSERVATIONS IN THE QUALITY FACTORS OF CANTILEVERED CARBON NANOTUBE RESONATORS, Ajit K. Vallabhaneni and Jeffrey F. Rhoads and Xiulin Ruan and Jayathi Y. Murthy, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION 2010, VOL 11, 205-211 (2012). abstract

MODELING OF COHESIVE ZONE AND CRACK GROWTH IN Ni-Al THIN-FILM USING MD- XFEM BASED APPROACH, Gaurav Singh and Vijay Kumar Sutrakar and D. Roy Mahapatra, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION (IMECE 2010), VOL 9, 543-551 (2012). abstract

Molecular Dynamics Investigation on Temperature-dependent Thermal Expansion and Elastic Properties of Gallium Nitride Nanorods, Han Yan and Zhiyin Gan and Sheng Liu, 2012 13TH INTERNATIONAL CONFERENCE ON ELECTRONIC PACKAGING TECHNOLOGY & HIGH DENSITY PACKAGING (ICEPT-HDP 2012), 1617-1619 (2012). abstract

Molecular Dynamic Simulation Study of Stress Memorization in Si Dislocations, Tzer-Min Shen and Yen-Tien Tung and Ya-Yun Cheng and Da- Chin Chiou and Chia-Yi Chen and Ching-Chang Wu and Y. M. Sheu and Han- Ting Tsai and C. M. Huang and G. Hsieh and Gino Tsai and Samuel Fung and Jeff Wu and Carlos H. Diaz, 2012 IEEE INTERNATIONAL ELECTRON DEVICES MEETING (IEDM) (2012). abstract

MOLECULAR DYNAMICS OF CRACK PROPAGATION IN NICKEL AND NICKEL-ALUMINUM BIMETAL INTERFACE, Yojna Purohit and Ram Mohan, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION 2010, VOL 12, 7-16 (2012). abstract

MULTISCALE THERMAL TRANSPORT ACROSS SOLID-SOLID INTERFACES, Ganesh Balasubramanian and Ravi Kappiyoor and Ishwar K. Puri, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION 2010, VOL 4, 209-213 (2012). abstract

Molecular Dynamics Study on Formation of Carbon Nanotube X-Shaped Junction by Heat Welding, Xueming Yang and Dongci Chen, MATERIALS PROCESSING TECHNOLOGY II, PTS 1-4, 538-541, 1460-1463 (2012). (DOI: 10.4028/www.scientific.net/AMR.538-541.1460) abstract

Ionic Liquids in Electrospray Propulsion Systems, Benjamin D. Prince and Bruce A. Fritz and Yu-Hui Chiu, IONIC LIQUIDS: SCIENCE AND APPLICATIONS, 1117, 27-49 (2012). abstract

Parallelization and Optimization of Molecular Dynamics Simulation on Many Integrated Core, Qian Yin and Ruiyi Luo and Ping Guo, PROCEEDINGS OF THE 2012 EIGHTH INTERNATIONAL CONFERENCE ON COMPUTATIONAL INTELLIGENCE AND SECURITY (CIS 2012), 209-213 (2012). (DOI: 10.1109/CIS.2012.54) abstract

Application Data Prefetching on the IBM Blue Gene/Q Supercomputer, I-Hsin Chung and Changhoan Kim and Hui-Fang Wen and Guojing Cong, 2012 INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC) (2012). abstract

Alleviating Scalability Issues of Checkpointing Protocols, Rolf Riesen and Kurt Ferreira and Dilma Da Silva and Pierre Lemarinier and Dorian Arnold and Patrick G. Bridges, 2012 INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC) (2012). abstract

Determination of the Minimum Depth of Cut in Nanometric Machining using Molecular Dynamics Simulation, Akinjide Oluwajobi and Xun Chen, ADVANCES IN ABRASIVE TECHNOLOGY XV, 565, 570-575 (2012). (DOI: 10.4028/www.scientific.net/AMR.565.570) abstract

Distributed Infrastructure for Multiscale Computing, Stefan J. Zasada and Mariusz Mamonski and Derek Groen and Joris Borgdorff and Ilya Saverchenko and Tomasz Piontek and Krzysztof Kurowski and Peter V. Coveney, 2012 IEEE/ACM 16TH INTERNATIONAL SYMPOSIUM ON DISTRIBUTED SIMULATION AND REAL TIME APPLICATIONS (DS-RT), 65-74 (2012). (DOI: 10.1109/DS-RT.2012.17) abstract

Thermal expansion behaviors and phase transitions of HMX polymorphs via ReaxFF molecular dynamics simulations, Zhou Ting-Ting and Huang Feng- Lei, ACTA PHYSICA SINICA, 61, 246501 (2012). (DOI: 10.7498/aps.61.246501) abstract

Molecular Dynamics Simulations of the Glass Transition Temperature of Amorphous Cellulose, Xiumei Zhang and M. A. Tschopp and Sheldon Q. Shi and Jun Cao, GREEN POWER, MATERIALS AND MANUFACTURING TECHNOLOGY AND APPLICATIONS II, 214, 7-11 (2012). (DOI: 10.4028/www.scientific.net/AMM.214.7) abstract

Elastic depinning transition for superconductor vortices, N. Di Scala and E. Olive and Y. Lansac and Y. Fily and J. C. Soret, 26TH INTERNATIONAL CONFERENCE ON LOW TEMPERATURE PHYSICS (LT26), PTS 1-5, 400, 022015 (2012). (DOI: 10.1088/1742-6596/400/2/022015) abstract

Investigating robustness of interatomic potentials with universal interface, Bohumir Jelinek and Kiran Solanki and John F. Peters and Sergio D. Felicelli, IUPAP C20 CONFERENCE ON COMPUTATIONAL PHYSICS (CCP 2011), 402, 012006 (2012). (DOI: 10.1088/1742-6596/402/1/012006) abstract

Collision of Polymer Nano Droplets: Molecular Dynamics Study, Sangrak Kim, PROCEEDINGS OF THE 25TH WORKSHOP ON COMPUTER SIMULATION STUDIES IN CONDENSED MATTER PHYSICS, 34, 66-69 (2012). (DOI: 10.1016/j.phpro.2012.05.011) abstract

Solder Joint Grain Boundary Structure and Diffusivity via Molecular Dynamics Simulations, Cemal Basaran and Michael S. Sellers and Andrew J. Schultz and David A. Kofke and Yongchang Lee, 2012 13TH IEEE INTERSOCIETY CONFERENCE ON THERMAL AND THERMOMECHANICAL PHENOMENA IN ELECTRONIC SYSTEMS (ITHERM), 514-517 (2012). abstract

Calculation of inter-plane thermal resistance of few-layer graphene from equilibrium molecular dynamics simulations, Y. Ni and Y. Chalopin and S. Volz, 6TH EUROPEAN THERMAL SCIENCES CONFERENCE (EUROTHERM 2012), 395, 012106 (2012). (DOI: 10.1088/1742-6596/395/1/012106) abstract

Thermal conductivity and Kapitza resistance of diameter modulated SiC nanowires, a molecular dynamics study, K. Termentzidis and T. Barreteau and Y. Ni and H. Huedro and A-L Delaye and X. Zianni and Y. Chalopin and P. Chantrenne and S. Volz, 6TH EUROPEAN THERMAL SCIENCES CONFERENCE (EUROTHERM 2012), 395, 012107 (2012). (DOI: 10.1088/1742-6596/395/1/012107) abstract

UNCERTAINTY QUANTIFICATION IN MD SIMULATIONS. PART I: FORWARD PROPAGATION, F. Rizzi and H. N. Najm and B. J. Debusschere and K. Sargsyan and M. Salloum and H. Adalsteinsson and O. M. Knio, MULTISCALE MODELING & SIMULATION, 10, 1428-1459 (2012). (DOI: 10.1137/110853169) abstract

High-Resolution Simulation of Turbulent Collision of Cloud Droplets, Bogdan Rosa and Hossein Parishani and Orlando Ayala and Lian-Ping Wang and Wojciech W. Grabowski, PARALLEL PROCESSING AND APPLIED MATHEMATICS, PT II, 7204, 401-410 (2012). abstract

A Directional Rotational Relaxation Model for Nitrogen Using Molecular Dynamics Simulation, Paolo Valentini and Chongling Zhang and Thomas E. Schwartzentruber, 28TH INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS 2012, VOLS. 1 AND 2, 1501, 519-526 (2012). (DOI: 10.1063/1.4769583) abstract

Molecular Dynamics Simulation of Deposition and Growth of Cu Thin Film on Si Substrate, Jun Zhang and Chong Liu and Yonghua Shu and Jing Fan, 28TH INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS 2012, VOLS. 1 AND 2, 1501, 919-925 (2012). (DOI: 10.1063/1.4769640) abstract

Effect of chain length on nanoscratching of polystyrene A molecular dynamics study, Junjie Zhang and Kai Du and Fangda Xu and Tao Sun and Yongjian Tang, 6TH INTERNATIONAL SYMPOSIUM ON ADVANCED OPTICAL MANUFACTURING AND TESTING TECHNOLOGIES: DESIGN, MANUFACTURING, AND TESTING OF SMART STRUCTURES, MICRO- AND NANO- OPTICAL DEVICES, AND SYSTEMS, 8418, 84180U (2012). (DOI: 10.1117/12.971202) abstract

Helicity Induced Thermal Conductivity Reduction in Superlattice Nanowires, Vikas Varshney and Ajit K. Roy and Jonghoon Lee and Douglas S. Dudis and Barry L. Farmer, PHONONS 2012: XIV INTERNATIONAL CONFERENCE ON PHONON SCATTERING IN CONDENSED MATTER, 1506, 28-34 (2012). (DOI: 10.1063/1.4772520) abstract

Mechanical properties of hydrogen functionalized graphyne-a molecular dynamics investigation, Yulin Yang and Zheyong Fan and Ning Wei and Yongping Zheng, ADVANCED MANUFACTURING TECHNOLOGY, PTS 1-4, 472-475, 1813-1817 (2012). (DOI: 10.4028/www.scientific.net/AMR.472-475.1813) abstract

Comparison studies of large-scale conventional molecular dynamics simulation on parallel machines, Yun-Che Wang and Chun-Yi Wu and I-Hsin Chung, 2012 IEEE 14TH INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING AND COMMUNICATIONS & 2012 IEEE 9TH INTERNATIONAL CONFERENCE ON EMBEDDED SOFTWARE AND SYSTEMS (HPCC-ICESS), 959-963 (2012). (DOI: 10.1109/HPCC.2012.139) abstract

Highly Efficient Benzannulation of Poly(phenylene ethynylene)s, Hasan Arslan and Jonathan D. Saathoff and David N. Bunck and Paulette Clancy and William R. Dichtel, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 51, 12051-12054 (2012). (DOI: 10.1002/anie.201206964) abstract

Modeling thermoelectric transport in organic materials, Dong Wang and Wen Shi and Jianming Chen and Jinyang Xi and Zhigang Shuai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 16505-16520 (2012). (DOI: 10.1039/c2cp42710a) abstract

Grinding Surface Creation Simulation using Finite Element Method and Molecular Dynamics, Xun Chen and Tahsin Tecelli Oepoez and Akinjide Oluwajobi, ADVANCES IN MATERIALS PROCESSING X, 500, 314-319 (2012). (DOI: 10.4028/www.scientific.net/AMR.500.314) abstract

Molecular dynamics simulation of the ablation process in ultrashort pulsed laser machining of polycrystalline diamond, Zengqiang Li and Jun Wang and Qi Wu, ADVANCES IN MATERIALS PROCESSING X, 500, 351-356 (2012). (DOI: 10.4028/www.scientific.net/AMR.500.351) abstract

Extended graphynes: simple scaling laws for stiffness, strength and fracture, Steven W. Cranford and Dieter B. Brommer and Markus J. Buehler, NANOSCALE, 4, 7797-7809 (2012). (DOI: 10.1039/c2nr31644g) abstract

Shape, chirality and internal order of freely suspended nematic nanodroplets, Davide Vanzo and Matteo Ricci and Roberto Berardi and Claudio Zannoni, SOFT MATTER, 8, 11790-11800 (2012). (DOI: 10.1039/c2sm27114a) abstract

Temperature dependence of the structure and shear response of a Sigma 11 asymmetric tilt grain boundary in copper from molecular-dynamics, S. J. Fensin and M. Asta and R. G. Hoagland, PHILOSOPHICAL MAGAZINE, 92, 4320-4333 (2012). (DOI: 10.1080/14786435.2012.705911) abstract

Calculation of melting curve of aluminum under pressure through molecular dynamics simulations, Jinxi Li and Zhiqiang Han, ADVANCED DESIGN TECHNOLOGY, 421, 151-155 (2012). (DOI: 10.4028/www.scientific.net/AMR.421.151) abstract

Analytical model of dislocation nucleation on a near-surface void under tensile surface stress, Aarne S. Pohjonen and Flyura Djurabekova and Antti Kuronen and Steven P. Fitzgerald and Kai Nordlund, PHILOSOPHICAL MAGAZINE, 92, 3994-4010 (2012). (DOI: 10.1080/14786435.2012.700415) abstract

Pressure free sintering of silver nanoparticles to silver substrate using weakly binding ligands, Rajkumar Durairaj and Roya Ashayer and Hiren R. Kotadia and Neil Haria and Chris Lorenz and Omid Mokhtari and Samjid H. Mannan, 2012 12TH IEEE CONFERENCE ON NANOTECHNOLOGY (IEEE- NANO) (2012). abstract

A MECHANICAL ROUTE TO CARBON NANOSCROLLS, B. Jayasena and S. Subbiah and C. D. Reddy, 2012 12TH IEEE CONFERENCE ON NANOTECHNOLOGY (IEEE-NANO) (2012). abstract

Influence of Pre-exsiting Surface Defects on the Vibrational Properties of Ag Nanowires, Haifei Zhan and Yuantong Gu and Prasad K. D. V. Yarlagadda and Cheng Yan, 2012 12TH IEEE CONFERENCE ON NANOTECHNOLOGY (IEEE-NANO) (2012). abstract

Atomistic and Kinetic Simulations of Radiation Damage in Molybdenum, Zeke Insepov and Jeffrey Rest and Abdellatif M. Yacout and Bei Ye and Di Yun and Alexey Y. Kuksin and Genri E. Norman and Vladimir V. Stegailov and Alexey V. Yanilkin, ACTINIDES AND NUCLEAR ENERGY MATERIALS, 1444, 15-21 (2012). (DOI: 10.1557/opl.2012.1478) abstract

Multiscale Modeling of Irradiation Induced Hardening in Iron Alloys, Ioannis N. Mastorakos and Hussein M. Zbib and Dongsheng Li and Mohamed A. Khaleel and Xin Sun, ACTINIDES AND NUCLEAR ENERGY MATERIALS, 1444, 43-48 (2012). (DOI: 10.1557/opl.2012.1424) abstract

Exploring the influence of organic species on pre- and post-nucleation calcium carbonate, Paolo Raiteri and Raffaella Demichelis and Julian D. Gale and Matthias Kellermeier and Denis Gebauer and David Quigley and Louise B. Wright and Tiffany R. Walsh, FARADAY DISCUSSIONS, 159, 61-85 (2012). (DOI: 10.1039/c2fd20052j) abstract

Size-dependent melting behavior of iron nanoparticles by replica exchange molecular dynamics, Qiang Shu and Yang Yang and Ying-teng Zhai and D. Y. Sun and H. J. Xiang and X. G. Gong, NANOSCALE, 4, 6307-6311 (2012). (DOI: 10.1039/c2nr30853c) abstract

A Fast Parallel Implementation of Molecular Dynamics with the Morse Potential on a Heterogeneous Petascale Supercomputer, Qiang Wu and Canqun Yang and Feng Wang and Jingling Xue, 2012 IEEE 26TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM WORKSHOPS & PHD FORUM (IPDPSW), 140-149 (2012). (DOI: 10.1109/IPDPSW.2012.13) abstract

Multiband Tight-Binding Model for Strained and Bilayer Graphene from DFT Calculations, T. B. Boykin and M. Luisier and N. Kharche and X. Jaing and S. K. Nayak and A. Martini and G. Klimeck, 2012 15TH INTERNATIONAL WORKSHOP ON COMPUTATIONAL ELECTRONICS (IWCE) (2012). abstract

Brittle ductile transition in carbon nanotube bundles, Charles F. Cornwell and Charles R. Welch, MOLECULAR SIMULATION, 38, 1032-1037 (2012). (DOI: 10.1080/08927022.2012.685940) abstract

The effect of C2 substitution on melting point and liquid phase dynamics of imidazolium based-ionic liquids: insights from molecular dynamics simulations, Yong Zhang and Edward J. Maginn, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 12157-12164 (2012). (DOI: 10.1039/c2cp41964e) abstract

Precipitate strengthening in nanostructured metallic material composites, N. Abdolrahim and I. N. Mastorakos and H. M. Zbib, PHILOSOPHICAL MAGAZINE LETTERS, 92, 597-607 (2012). (DOI: 10.1080/09500839.2012.704153) abstract

Cluster-ion bombardment studies to reveal the amorphization mode in strained Si0.8Ge0.2, Michael S. Martin and Di Chen and Phillip E. Thompson and Xuemei Wang and Wei-Kan Chu and Tahir Cagin and Lin Shao, PHILOSOPHICAL MAGAZINE LETTERS, 92, 625-632 (2012). (DOI: 10.1080/09500839.2012.705034) abstract

Signatures of the Rayleigh-Plateau Instability Revealed by Imposing Synthetic Perturbations on Nanometer-Sized Liquid Metals on Substrates, Jason Fowlkes and Scott Horton and Miguel Fuentes-Cabrera and Philip D. Rack, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 51, 8768-8772 (2012). (DOI: 10.1002/anie.201202113) abstract

Role of surface ligands in nanoparticle permeation through a model membrane: a coarse-grained molecular dynamics simulations study, Bo Song and Huajun Yuan and Cynthia J. Jameson and Sohail Murad, MOLECULAR PHYSICS, 110, 2181-2195 (2012). (DOI: 10.1080/00268976.2012.668964) abstract

Thermoelectric properties of armchair and zigzag silicene nanoribbons, L. Pan and H. J. Liu and X. J. Tan and H. Y. Lv and J. Shi and X. F. Tang and G. Zheng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 13588-13593 (2012). (DOI: 10.1039/c2cp42645e) abstract

Mechanistic study of droplets coalescence in Pickering emulsions, Heng Fan and Alberto Striolo, SOFT MATTER, 8, 9533-9538 (2012). (DOI: 10.1039/c2sm26416a) abstract

Effects of spherical fullerene nanoparticles on a dipalmitoyl phosphatidylcholine lipid monolayer: a coarse grain molecular dynamics approach, Chi-cheng Chiu and Wataru Shinoda and Russell H. DeVane and Steven O. Nielsen, SOFT MATTER, 8, 9610-9616 (2012). (DOI: 10.1039/c2sm26357b) abstract

Molecular Origins of Homogeneous Crystal Nucleation, Peng Yi and Gregory C. Rutledge, ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 3, 3, 157-182 (2012). (DOI: 10.1146/annurev- chembioeng-062011-081029) abstract

Density of States-Based Molecular Simulations, Sadanand Singh and Manan Chopra and Juan J. de Pablo, ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 3, 3, 369-394 (2012). (DOI: 10.1146 /annurev-chembioeng-062011-081032) abstract

Excitation of characteristic modes of a crystal during solid fracture at high tensile pressure, S. Rawat and M. Warrier and D. Raju and S. Chaturvedi and V. M. Chavan, 23RD INTERNATIONAL CONFERENCE ON HIGH PRESSURE SCIENCE AND TECHNOLOGY (AIRAPT-23), 377, 012107 (2012). (DOI: 10.1088/1742-6596/377/1/012107) abstract

Fracture during high-velocity impact of copper plates: a molecular dynamics study, S. Rawat and M. Warrier and S. Chaturvedi and V. M. Chavan, 23RD INTERNATIONAL CONFERENCE ON HIGH PRESSURE SCIENCE AND TECHNOLOGY (AIRAPT-23), 377, 012104 (2012). (DOI: 10.1088/1742-6596/377/1/012104) abstract

Interatomic potential parameters for molecular dynamics simulations of RDX using a reactive force field: A validation study, M. Warrier and P. Pahari and S. Chaturvedi, 23RD INTERNATIONAL CONFERENCE ON HIGH PRESSURE SCIENCE AND TECHNOLOGY (AIRAPT-23), 377, 012100 (2012). (DOI: 10.1088/1742-6596/377/1/012100) abstract

Biomolecular Simulation: A Computational Microscope for Molecular Biology, Ron O. Dror and Robert M. Dirks and J. P. Grossman and Huafeng Xu and David E. Shaw, ANNUAL REVIEW OF BIOPHYSICS, VOL 41, 41, 429-452 (2012). (DOI: 10.1146/annurev-biophys-042910-155245) abstract

Study of the reactive dynamics of nanometric metallic multilayers using molecular dynamics: the Al-Ni system, A. Linde and O. Politano and F. Baras, DIFFUSION IN MATERIALS - DIMAT 2011, 323-325, 89-94 (2012). (DOI: 10.4028/www.scientific.net/DDF.323-325.89) abstract

Atomistic simulation of clustering and annihilation of point defects in Molybdenum, Alexey Yanilkin and Zeke Insepov and Genri Norman and Jeff Rest and Vladimir Stegailov, DIFFUSION IN MATERIALS - DIMAT 2011, 323-325, 95-100 (2012). (DOI: 10.4028/www.scientific.net/DDF.323-325.95) abstract

An Evaluation of Molecular Dynamics Performance on the Hybrid Cray XK6 Supercomputer, W. Michael Brown and Trung D. Nguyen and Miguel Fuentes- Cabrera and Jason D. Fowlkes and Philip D. Rack and Mark Berger and Arthur S. Bland, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE, ICCS 2012, 9, 186-195 (2012). (DOI: 10.1016/j.procs.2012.04.020) abstract

ReaxFF MOLECULAR DYNAMICS STUDY OF INITIAL MECHANISM OF JP-10 COMBUSTION, Feng Guo and Xinlu Cheng and Hong Zhang, COMBUSTION SCIENCE AND TECHNOLOGY, 184, 1233-1243 (2012). (DOI: 10.1080/00102202.2012.679714) abstract

A novel nano-configuration for thermoelectrics: helicity induced thermal conductivity reduction in nanowires, Vikas Varshney and Ajit K. Roy and Douglas S. Dudis and Jonghoon Lee and Barry L. Farmer, NANOSCALE, 4, 5009-5016 (2012). (DOI: 10.1039/c2nr30602f) abstract

Reduction in Spall Threshold due to Non-Contact Impact: A Molecular Dynamics Study, S. Rawat and M. Warrier and S. Chaturvedi and V. M. Chavan, SOLID STATE PHYSICS, PTS 1 AND 2, 1447, 123-124 (2012). (DOI: 10.1063/1.4709912) abstract

Phase Transitions of a Single Polyelectrolyte Chain in a Poor Solvent with Multivalent Counterions, Anoop Varghese and Satyavani Vemparala and R. Rajesh, SOLID STATE PHYSICS, PTS 1 AND 2, 1447, 129-130 (2012). (DOI: 10.1063/1.4709915) abstract

Generalized stacking fault energy surfaces in the molecular crystal alpha RDX, Lynn B. Munday and Santiago D. Solares and Peter W. Chung, PHILOSOPHICAL MAGAZINE, 92, 3036-3050 (2012). (DOI: 10.1080/14786435.2012.685191) abstract

Theory, modelling and simulation in origins of life studies, Peter V. Coveney and Jacob B. Swadling and Jonathan A. D. Wattis and H. Christopher Greenwell, CHEMICAL SOCIETY REVIEWS, 41, 5430-5446 (2012). (DOI: 10.1039/c2cs35018a) abstract

Optimization of the Kinetic Activation-Relaxation Technique, an off- lattice and self-learning kinetic Monte-Carlo method, Jean-Francois Joly and Laurent Karim Beland and Peter Brommer and Fedwa El-Mellouhi and Normand Mousseau, HIGH PERFORMANCE COMPUTING SYMPOSIUM 2011, 341, 012007 (2012). (DOI: 10.1088/1742-6596/341/1/012007) abstract

Mechanical properties of polygonal carbon nanotubes, Ling Huang and Dapeng Cao, NANOSCALE, 4, 5420-5424 (2012). (DOI: 10.1039/c2nr31264f) abstract

The interaction of a screw dislocation with point defects in bcc iron, Erin Hayward and Chaitanya Deo and Blas P. Uberuaga and Carlos N. Tome, PHILOSOPHICAL MAGAZINE, 92, 2759-2778 (2012). (DOI: 10.1080/14786435.2012.674646) abstract

A classification scheme for the stacking of two-dimensional boronate ester-linked covalent organic frameworks, Brian T. Koo and William R. Dichtel and Paulette Clancy, JOURNAL OF MATERIALS CHEMISTRY, 22, 17460-17469 (2012). (DOI: 10.1039/c2jm32009f) abstract

Designer materials for a secure future, Nitin P. Daphalapurkar and K. T. Ramesh, MICRO- AND NANOTECHNOLOGY SENSORS, SYSTEMS, AND APPLICATIONS IV, 8373, 83731Q (2012). (DOI: 10.1117/12.919780) abstract

Characterization of CO2 Flow Through Charged Carbon Nanotubes, Dimitrios Mantzalis and Nikolaos Asproulis and Dimitris Drikakis, 1ST EUROPEAN CONFERENCE ON GAS MICRO FLOWS (GASMEMS 2012), 362, 012019 (2012). (DOI: 10.1088/1742-6596/362/1/012019) abstract

Carbon Dioxide Transport in Carbon Nanopores, Dimitrios Mantzalis and Nikolaos Asproulis and Dimitris Drikakis, 1ST EUROPEAN CONFERENCE ON GAS MICRO FLOWS (GASMEMS 2012), 362, 012018 (2012). (DOI: 10.1088/1742-6596/362/1/012018) abstract

Inherent structure analysis of defect thermodynamics and melting in silicon, Alex M. Nieves and Claire Y. Chuang and Talid Sinno, MOLECULAR SIMULATION, 38, 659-670 (2012). (DOI: 10.1080/08927022.2012.690874) abstract

Responsive polymer conformation and resulting permeability of clay- polymer nanocomposites, Sungho Kim and Angelica M. Palomino and Coray M. Colina, MOLECULAR SIMULATION, 38, 723-734 (2012). (DOI: 10.1080/08927022.2012.678346) abstract

Evolution of graphene nanoribbons under low-voltage electron irradiation, Wenpeng Zhu and Hongtao Wang and Wei Yang, NANOSCALE, 4, 4555-4561 (2012). (DOI: 10.1039/c2nr30648d) abstract

Selective hydrogen purification through graphdiyne under ambient temperature and pressure, Steven W. Cranford and Markus J. Buehler, NANOSCALE, 4, 4587-4593 (2012). (DOI: 10.1039/c2nr30921a) abstract

A chemical route to control molecular mobility on graphene, Mehdi Jafary-Zadeh and Chilla Damodara Reddy and Yong-Wei Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 10533-10539 (2012). (DOI: 10.1039/c2cp41334e) abstract

Viscoelasticity of carbon nanotube buckypaper: zipping-unzipping mechanism and entanglement effects, Ying Li and Martin Kroeger, SOFT MATTER, 8, 7822-7830 (2012). (DOI: 10.1039/c2sm25561h) abstract

On the three-term kinetic friction law in nanotribological systems, Andras Vernes and Stefan Eder and Georg Vorlaufer and Gerhard Betz, FARADAY DISCUSSIONS, 156, 173-196 (2012). (DOI: 10.1039/c2fd00120a) abstract

A STOCHASTIC MULTISCALE COUPLING SCHEME TO ACCOUNT FOR SAMPLING NOISE IN ATOMISTIC-TO-CONTINUUM SIMULATIONS, Maher Salloum and Khachik Sargsyan and Reese Jones and Bert Debusschere and Habib N. Najm and Helgi Adalsteinsson, MULTISCALE MODELING & SIMULATION, 10, 550-584 (2012). (DOI: 10.1137/110844404) abstract

Models, algorithms and validation for opensource DEM and CFD-DEM, Christoph Kloss and Christoph Goniva and Alice Hager and Stefan Amberger and Stefan Pirker, PROGRESS IN COMPUTATIONAL FLUID DYNAMICS, 12, 140-152 (2012). abstract

Self-assembly of nanorods on soft elastic shells, Xiaohui Wen and Dong Zhang and Aihua Chai and Linli He and Shiyong Ran and Linxi Zhang, SOFT MATTER, 8, 6706-6712 (2012). (DOI: 10.1039/c2sm25477h) abstract

Coarse-Grained Simulations of the Effects of Chain Length, Solvent Quality, and Chemical Defects on the Solution-Phase Morphology of MEH- PPV Conjugated Polymers, Ming Chiu and Tak W. Kee and David M. Huang, AUSTRALIAN JOURNAL OF CHEMISTRY, 65, 463-471 (2012). (DOI: 10.1071/CH12029) abstract

Saddles, twists, and curls: shape transitions in freestanding nanoribbons, Hailong Wang and Moneesh Upmanyu, NANOSCALE, 4, 3620-3624 (2012). (DOI: 10.1039/c2nr00011c) abstract

Surface-structure-regulated penetration of nanoparticles across a cell membrane, Yinfeng Li and Xuejin Li and Zhonghua Li and Huajian Gao, NANOSCALE, 4, 3768-3775 (2012). (DOI: 10.1039/c2nr30379e) abstract

Stacking faults and partial dislocations in graphene, M. P. Ariza and R. Serrano and J. P. Mendez and M. Ortiz, PHILOSOPHICAL MAGAZINE, 92, 2004-2021 (2012). (DOI: 10.1080/14786435.2012.657254) abstract

Molecular dynamics study of the milling-induced allotropic transformation in cobalt, Kosuke O. Hara and Eiji Yamasue and Hideyuki Okumura and Keiichi N. Ishihara, PHILOSOPHICAL MAGAZINE, 92, 2117-2129 (2012). (DOI: 10.1080/14786435.2012.669058) abstract

The fundamental role of flexibility on the strength of molecular binding, Christopher Forrey and Jack F. Douglas and Michael K. Gilson, SOFT MATTER, 8, 6385-6392 (2012). (DOI: 10.1039/c2sm25160d) abstract

Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields, Gabriela Guevara-Carrion and Hans Hasse and Jadran Vrabec, MULTISCALE MOLECULAR METHODS IN APPLIED CHEMISTRY, 307, 201-249 (2012). (DOI: 10.1007/128_2011_164) abstract

Lubricant evolution and depletion under laser heating: a molecular dynamics study, Yong Li and Chee How Wong and Bei Li and Shengkai Yu and Wei Hua and Weidong Zhou, SOFT MATTER, 8, 5649-5657 (2012). (DOI: 10.1039/c2sm07326a) abstract

Self-assembly of artificial microtubules, Shengfeng Cheng and Ankush Aggarwal and Mark J. Stevens, SOFT MATTER, 8, 5666-5678 (2012). (DOI: 10.1039/c2sm25068c) abstract

Multi-timescale investigation of radiation damage near TiO2 rutile grain boundaries, Xian-Ming Bai and Blas P. Uberuaga, PHILOSOPHICAL MAGAZINE, 92, 1469-1498 (2012). (DOI: 10.1080/14786435.2011.648229) abstract

Buckling Behaviors of Imperfect Single-walled Carbon Nanotubes: A Molecular Dynamic Simulation, Yong Li and Zaoyang Guo and Bei Peng, MECHANICAL AND AEROSPACE ENGINEERING, PTS 1-7, 110-116, 3831-3837 (2012). (DOI: 10.4028/www.scientific.net/AMM.110-116.3831) abstract

A Study on Nano-Cutting of Monocrystalline Silicon by Molecular Dynamics Simulation, Zhiwei Zhu and Meichen Liu and Xiaoqin Zhou, MECHANICAL AND AEROSPACE ENGINEERING, PTS 1-7, 110-116, 5405-5412 (2012). (DOI: 10.4028/www.scientific.net/AMM.110-116.5405) abstract

Surface effect on the screw dislocation mobility over the Peierls barrier, Xi Cheng and Yao Shen and Lei Zhang and Xiaohui Liu, PHILOSOPHICAL MAGAZINE LETTERS, 92, 270-277 (2012). (DOI: 10.1080/09500839.2012.669053) abstract

A molecular dynamics investigation of the mechanical properties of graphene nanochains, Yongping Zheng and Lanqing Xu and Zheyong Fan and Ning Wei and Zhigao Huang, JOURNAL OF MATERIALS CHEMISTRY, 22, 9798-9805 (2012). (DOI: 10.1039/c2jm16626g) abstract

Multiple hydrogen trapping at monovacancies, Erin Hayward and Benjamin Beeler and Chaitanya Deo, PHILOSOPHICAL MAGAZINE LETTERS, 92, 217-225 (2012). (DOI: 10.1080/09500839.2012.657702) abstract

SIMULATIONS OF SHEAR MIXING OF BIDISPERSE COHESIVE PARTICLES WITH A LARGE SIZE RANGE, Lee R. Aarons, SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426 (2012). (DOI: 10.1063/1.3686567) abstract

SHOCK LOADING AND RELEASE OF A SMALL ANGLE TILT GRAIN BOUNDARY IN CU, Christian Brandl and Timothy C. Germann, SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426 (2012). (DOI: 10.1063/1.3686519) abstract

SHOCK COMPRESSION OF HYDROCARBON POLYMER FOAM USING MOLECULAR DYNAMICS, J. Matthew D. Lane and Gary S. Grest and Aidan P. Thompson and Kyle R. Cochrane and Michael P. Desjarlais and Thomas R. Mattsson, SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426 (2012). (DOI: 10.1063/1.3686551) abstract

SHOCK INDUCED PHASE TRANSITION IN DIAMOND, You Lin and Romain Perriot and Vasily V. Zhakhovsky and Xiang Gu and Carter T. White and Ivan I. Oleynik, SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426 (2012). (DOI: 10.1063/1.3686488) abstract

EFFECT OF VACANCY DEFECTS ON THE TERAHERTZ SPECTRUM OF CRYSTALLINE PENTAERYTHRITOL TETRANITRATE, A. Pereverzev and T. D. Sewell, SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426 (2012). (DOI: 10.1063/1.3686492) abstract

SHOCK COMPRESSION OF DIAMOND: MOLECULAR DYNAMICS SIMULATIONS USING DIFFERENT INTERATOMIC POTENTIALS, Romain Perriot and You Lin and Vasily V. Zhakhovsky and Nicolas Pineau and Jan H. Los and Jean-Bernard Maillet and Laurent Soulard and Carter T. White and Ivan I. Oleynik, SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426 (2012). (DOI: 10.1063/1.3686489) abstract

ATOMISTIC SIMULATION OF LASER ABLATION OF GOLD: THE EFFECT OF ELECTRONIC PRESSURE, Vladimir V. Stegailov and Sergey V. Starikov and Genri E. Norman, SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426 (2012). (DOI: 10.1063/1.3686424) abstract

GROWTH AND COLLAPSE OF NANOVOIDS IN TANTALUM MONOCRYSTALS LOADED AT HIGH STRAIN RATE, Y. Tang and E. M. Bringa and B. A. Remington and M. A. Meyers, SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426 (2012). (DOI: 10.1063/1.3686508) abstract

MOLECULAR DYNAMICS SIMULATION OF DYNAMIC RESPONSE OF BERYLLIUM, Aidan P. Thompson and J. Matthew D. Lane and Michael P. Desjarlais, SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426 (2012). (DOI: 10.1063/1.3686522) abstract

Study on the Nanoconfinement-induced Breaking of Helical Symmetry in Metal Nanowires, Yan Wei and Lin Jiang and Guikao Yang and Ting Wang and Yan Zhang, MATERIALS PROCESSING TECHNOLOGY, PTS 1-3, 418-420, 313-316 (2012). (DOI: 10.4028/www.scientific.net/AMR.418-420.313) abstract

Single Point Diamond Turning of Single Crystal Silicon Carbide: Molecular Dynamic Simulation Study, Saurav Goel and Xichun Luo and R. L. Reuben and W. B. Rashid and Jining Sun, PRECISION MACHINING VI, 496, 150-155 (2012). (DOI: 10.4028/www.scientific.net/KEM.496.150) abstract

Simulation Study of Cutting Forces, Stresses and Temperature during Nanometric Cutting of Single Crystal Silicon, Saurav Goel and Xichun Luo and R. L. Reuben and W. B. Rashid and Jining Sun, PRECISION MACHINING VI, 496, 223-228 (2012). (DOI: 10.4028/www.scientific.net/KEM.496.223) abstract

Multi-Pass Nanometric Machining Simulation using the Molecular Dynamics (MD), Akinjide Oluwajobi and Xun Chen, PRECISION MACHINING VI, 496, 241-246 (2012). (DOI: 10.4028/www.scientific.net/KEM.496.241) abstract

Effect of vacancies on incipient plasticity during contact loading, I. Salehinia and V. Perez and D. F. Bahr, PHILOSOPHICAL MAGAZINE, 92, 550-570 (2012). (DOI: 10.1080/14786435.2011.628635) abstract

A method to calculate the thermal conductivity of HMX under high pressure, Y. Long and Y. G. Liu and F. D. Nie and J. Chen, PHILOSOPHICAL MAGAZINE, 92, 1023-1045 (2012). (DOI: 10.1080/14786435.2011.637981) abstract

Ion exclusion and electrokinetic effects resulting from electro-osmotic flow of salt solutions in charged silica nanopores, Neil R. Haria and Christian D. Lorenz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 5935-5944 (2012). (DOI: 10.1039/c2cp00013j) abstract

MEAN FORCE SIMULATION OF THE ADSORPTION OF AQUEOUS DILUTE SOLUTIONS, Sabine Leroch and Martin Wendland and Johann Fischer, SOFT MATERIALS, 10, 153-178 (2012). (DOI: 10.1080/1539445X.2011.599707) abstract

A simulation study of the self-assembly of coarse-grained skin lipids, K. R. Hadley and C. McCabe, SOFT MATTER, 8, 4802-4814 (2012). (DOI: 10.1039/c2sm07204a) abstract

Melting of polymer nanocrystals: a comparison between experiments and simulation, Noureddine Metatla and Samuel Palato and Basile Commarieu and Jerome P. Claverie and Armand Soldera, SOFT MATTER, 8, 347-352 (2012). (DOI: 10.1039/c1sm06446k) abstract

Atomistic modeling of micromechanisms and T-stress effects in fracture of iron, C. H. Ersland and C. Thaulow and I. R. Vatne and E. Ostby, ENGINEERING FRACTURE MECHANICS, 79, 180-190 (2012). (DOI: 10.1016/j.engfracmech.2011.10.012) abstract

SADDLE NODE SCALING ON APPROACH TO DISLOCATION NUCLEATION, A. Hasan and C. E. Maloney, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 10, 101-108 (2012). abstract

REACTIVE MOLECULAR DYNAMICS: NUMERICAL METHODS AND ALGORITHMIC TECHNIQUES, Hasan Metin Aktulga and Sagar A. Pandit and Adri C. T. van Duin and Ananth Y. Grama, SIAM JOURNAL ON SCIENTIFIC COMPUTING, 34, C1-C23 (2012). (DOI: 10.1137/100808599) abstract

Force-Field Derivation and Atomistic Simulation of HMX/Graphite Interface and Polycrystal Systems, Long Yao and Liu Yong-Gang and Nie Fu-De and Chen Jun, COMMUNICATIONS IN THEORETICAL PHYSICS, 57, 102-114 (2012). (DOI: 10.1088/0253-6102/57/1/16) abstract

Elongation behavior and local amorphization of metallic nanowire with glassy shell and crystalline core, K. Zhang and P. C. Si and H. Li and Y. F. Li and H. Q. Yu and Y. Y. Jiang, EPL, 97, 26005 (2012). (DOI: 10.1209/0295-5075/97/26005) abstract

Effects of thermodynamic ensembles and mineral surfaces on interfacial water structure, Todd R. Zeitler and Jeffery A. Greathouse and Randall T. Cygan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 1728-1734 (2012). (DOI: 10.1039/c2cp22593j) abstract

Silicon nanowire reinforced by single-walled carbon nanotube and its applications to anti-pulverization electrode in lithium ion battery, Jin-Liang Zang and Ya-Pu Zhao, COMPOSITES PART B-ENGINEERING, 43, 76-82 (2012). (DOI: 10.1016/j.compositesb.2011.04.034) abstract

Interactions between Janus particles and membranes, Hong-ming Ding and Yu-qiang Ma, NANOSCALE, 4, 1116-1122 (2012). (DOI: 10.1039/c1nr11425e) abstract

Crystal growth velocity in deeply undercooled Ni-Si alloys, Y. J. Lu, PHILOSOPHICAL MAGAZINE LETTERS, 92, 56-66 (2012). (DOI: 10.1080/09500839.2011.630687) abstract

ms2: A Molecular Simulation Tool for Thermodynamic Properties, Stephan Deublein and Bernhard Eckl and Juergen Stoll and Sergey V. Lishchuk and Gabriela Guevara-Carrion and Colin W. Glass and Thorsten Merker and Martin Bernreuther and Hans Hasse and Jadran Vrabec, CHEMIE INGENIEUR TECHNIK, 84, 114-120 (2012). (DOI: 10.1002/cite.201100079) abstract

MOLECULAR DYNAMICS SIMULATIONS OF LEAD AND LITHIUM IN LIQUID PHASE, A. Fraile and S. Cuesta-Lopez and J. M. Perlado, FUSION SCIENCE AND TECHNOLOGY, 61, 77-82 (2012). abstract

PROGRESS IN ADVANCED MATERIALS UNDER EXTREME CONDITIONS FOR NUCLEAR FUSION TECHNOLOGY, Santiago Cuesta-Lopez and J. M. Perlado, FUSION SCIENCE AND TECHNOLOGY, 61, 385-390 (2012). abstract

Knitted graphene-nanoribbon sheet: a mechanically robust structure, Ning Wei and Zheyong Fan and Lan-Qing Xu and Yong-Ping Zheng and Hui- Qiong Wang and Jin-Cheng Zheng, NANOSCALE, 4, 785-791 (2012). (DOI: 10.1039/c1nr11200g) abstract

A computational and experimental investigation of the mechanical properties of single ZnTe nanowires, Keivan Davami and Bohayra Mortazavi and Hessam M. Ghassemi and Reza S. Yassar and Jeong-Soo Lee and Yves Remond and M. Meyyappan, NANOSCALE, 4, 897-903 (2012). (DOI: 10.1039/c2nr11593j) abstract

Mechanically driven grain boundary relaxation: a mechanism for cyclic hardening in nanocrystalline Ni, Timothy J. Rupert and Christopher A. Schuh, PHILOSOPHICAL MAGAZINE LETTERS, 92, 20-28 (2012). (DOI: 10.1080/09500839.2011.619507) abstract

Do monovalent mobile ions affect DNA's flexibility at high salt content?, Alexey Savelyev, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 2250-2254 (2012). (DOI: 10.1039/c2cp23499h) abstract

Dynamics of virial stress in gold lattice after crack initiation, N. Kumar and K. Pochiraju, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 226, 359-366 (2012). (DOI: 10.1177/0954406211429897) abstract

Ordered regular pentagons for semiflexible polymers on soft elastic shells, Dong Zhang and Aihua Chai and Xiaohui Wen and Linli He and Linxi Zhang and Haojun Liang, SOFT MATTER, 8, 2152-2158 (2012). (DOI: 10.1039/c1sm06653f) abstract

Tunable nanomechanics of protein disulfide bonds in redox microenvironments, Sinan Keten and Chia-Ching Chou and Adri C. T. van Duin and Markus J. Buehler, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 5, 32-40 (2012). (DOI: 10.1016/j.jmbbm.2011.08.017) abstract

Water diffusion inside carbon nanotubes: mutual effects of surface and confinement, Yong-gang Zheng and Hong-fei Ye and Zhong-qiang Zhang and Hong-wu Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 964-971 (2012). (DOI: 10.1039/c1cp22622c) abstract

Molecular dynamics study on the nano-void growth and coalescence at grain boundary, Lin EnQiang and Niu LiSha and Shi HuiJi and Duan Zheng, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 55, 86-93 (2012). (DOI: 10.1007/s11433-011-4527-2) abstract

Molecular dynamics simulation of nano-scale interfacial friction characteristic for different tribopair systems, En-Qiang Lin and Li-Sha Niu and Hui-Ji Shi and Zheng Duan, APPLIED SURFACE SCIENCE, 258, 2022-2028 (2012). (DOI: 10.1016/j.apsusc.2011.04.117) abstract

Harmonics generation in ultra-thin nanofilms irradiated by intense nonrelativistic laser pulses, Ph Korneev, LASER PHYSICS, 22, 184-194 (2012). (DOI: 10.1134/S1054660X11230095) abstract

Molecular dynamics studies in nanoscale liquid structures: geometry and thermal effects on nanojet development, Nandu Gopan and Sarith P. Sathian, MOLECULAR SIMULATION, 38, 179-188 (2012). (DOI: 10.1080/08927022.2011.613382) abstract

Atomic collision cascades on void evolution in vanadium, S. Z. Xu and Z. M. Hao and Y. Q. Su and W. J. Hu and Y. Yu and Q. Wan, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 167, 12-25 (2012). (DOI: 10.1080/10420150.2011.613393) abstract

Scattering amplitudes and static atomic correction factors for the composition-sensitive 002 reflection in sphalerite ternary III-V and II- VI semiconductors, M. Schowalter and K. Mueller and A. Rosenauer, ACTA CRYSTALLOGRAPHICA SECTION A, 68, 68-76 (2012). (DOI: 10.1107/S0108767311037779) abstract

Interaction of Edge Dislocation With Stacking Fault Tetrahedron in Cu, Jianfeng Jin and Hanchen Huang, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 134, 011007 (2012). (DOI: 10.1115/1.4005266) abstract

Graphene-nanotube 3D networks: intriguing thermal and mechanical properties, Lanqing Xu and Ning Wei and Yongping Zheng and Zheyong Fan and Hui-Qiong Wang and Jin-Cheng Zheng, JOURNAL OF MATERIALS CHEMISTRY, 22, 1435-1444 (2012). (DOI: 10.1039/c1jm13799a) abstract

Developing a second nearest-neighbor modified embedded atom method interatomic potential for lithium, Zhiwei Cui and Feng Gao and Zhihua Cui and Jianmin Qu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 015014 (2012). (DOI: 10.1088/0965-0393/20/1/015014) abstract

A reactive force field for lithium-aluminum silicates with applications to eucryptite phases, Badri Narayanan and Adri C. T. van Duin and Branden B. Kappes and Ivar E. Reimanis and Cristian V. Ciobanu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 015002 (2012). (DOI: 10.1088/0965-0393/20/1/015002) abstract

Effect of material damage on the spallation threshold of single crystal copper: a molecular dynamics study, S. Rawat and M. Warrier and S. Chaturvedi and V. M. Chavan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 015012 (2012). (DOI: 10.1088/0965-0393/20/1/015012) abstract

Orbital-free density functional theory simulations of dislocations in magnesium, Ilgyou Shin and Emily A. Carter, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 015006 (2012). (DOI: 10.1088/0965-0393/20/1/015006) abstract

Ab initio calculations of the melting temperatures of refractory bcc metals, L. G. Wang and A. van de Walle, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 1529-1534 (2012). (DOI: 10.1039/c1cp23036k) abstract

Glassy dynamics of crystallite formation: The role of covalent bonds, Robert S. Hoy and Corey S. O'Hern, SOFT MATTER, 8, 1215-1225 (2012). (DOI: 10.1039/c1sm05741c) abstract

Molecular theory of solvation for supramolecules and soft matter structures: application to ligand binding, ion channels, and oligomeric polyelectrolyte gelators, Andriy Kovalenko and Alexander E. Kobryn and Sergey Gusarov and Olga Lyubimova and Xiangjun Liu and Nikolay Blinov and Masaru Yoshida, SOFT MATTER, 8, 1508-1520 (2012). (DOI: 10.1039/c1sm06542d) abstract

Effect of Porosity on Mechanical Behaviour of Nanocrystalline Metals, Anuj Bisht and Karsten Albe and R. Jayaganthan, 2012 INTERNATIONAL CONFERENCE ON EMERGING ELECTRONICS (ICEE) (2012). abstract

On the Coupling of a Commercial Finite Element Package with LAMMPS for Multiscale Modeling of Materials, Mohammad Silani and Hossein Talebi and Daniel Arnold and Saeed Ziaei-Rad and Timon Rabczuk, STEEL RESEARCH INTERNATIONAL, 1371-1374 (2012). abstract

Atomistic simulation study of < 1 1 0 > dislocations in strontium titanate, P. Hirel and M. Mrovec and C. Elsaesser, ACTA MATERIALIA, 60, 329-338 (2012). (DOI: 10.1016/j.actamat.2011.09.049) abstract

Simulations of the structure and dynamics of nanoparticle-based ionic liquids, Bingbing Hong and Alexandros Chremos and Athanassios Z. Panagiotopoulos, FARADAY DISCUSSIONS, 154, 29-40 (2012). (DOI: 10.1039/c1fd00076d) abstract

Helium bubble precipitation at dislocation networks, J. Hetherly and E. Martinez and Z. F. Di and M. Nastasi and A. Caro, SCRIPTA MATERIALIA, 66, 17-20 (2012). (DOI: 10.1016/j.scriptamat.2011.09.027) abstract

A small-angle X-ray scattering study and molecular dynamics simulation of microvoid evolution during the tensile deformation of carbon fibers, Caizhen Zhu and Xiaofang Liu and Xiaolan Yu and Ning Zhao and Jianhong Liu and Jian Xu, CARBON, 50, 235-243 (2012). (DOI: 10.1016/j.carbon.2011.08.040) abstract

Molecular dynamics simulation of crack tip processes in ceria and gadolinia doped ceria, Yi Sun and Yunjun Chen and Yizhi Liu and Gaoying Kang, COMPUTATIONAL MATERIALS SCIENCE, 51, 181-193 (2012). (DOI: 10.1016/j.commatsci.2011.07.022) abstract

Molecular dynamics simulation model for the quantitative assessment of tool wear during single point diamond turning of cubic silicon carbide, Saurav Goel and Xichun Luo and Robert L. Reuben, COMPUTATIONAL MATERIALS SCIENCE, 51, 402-408 (2012). (DOI: 10.1016/j.commatsci.2011.07.052) abstract


2011

Akhiezer damping in nanostructures, K. Kunal and N. R. Aluru, PHYSICAL REVIEW B, 84, 245450 (2011). (DOI: 10.1103/PhysRevB.84.245450) abstract

In Situ Methane Recovery and Carbon Dioxide Sequestration in Methane Hydrates: A Molecular Dynamics Simulation Study, Yen-Tien Tung and Li- Jen Chen and Yan-Ping Chen and Shiang-Tai Lin, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 15295-15302 (2011). (DOI: 10.1021/jp2088675) abstract

Density functional theory simulations of amorphous high-kappa oxides on a compound semiconductor alloy: a-Al2O3/InGaAs(100)-(4 x 2), a-HfO2/InGaAs(100)-(4 x 2), and a-ZrO2/InGaAs(100)-(4 x 2), Evgueni A. Chagarov and Andrew C. Kummel, JOURNAL OF CHEMICAL PHYSICS, 135, 244705 (2011). (DOI: 10.1063/1.3657439) abstract

Free energy of alternating two-component polymer brushes on cylindrical templates, William L. Miller and Behnaz Bozorgui and Katherine Klymko and Angelo Cacciuto, JOURNAL OF CHEMICAL PHYSICS, 135, 244902 (2011). (DOI: 10.1063/1.3672104) abstract

Thermal fluctuations in shape, thickness, and molecular orientation in lipid bilayers, Max C. Watson and Evgeni S. Penev and Paul M. Welch and Frank L. H. Brown, JOURNAL OF CHEMICAL PHYSICS, 135, 244701 (2011). (DOI: 10.1063/1.3660673) abstract

Phase behavior of lyotropic rigid-chain polymer liquid crystal studied by dissipative particle dynamics, Tongyang Zhao and Xiaogong Wang, JOURNAL OF CHEMICAL PHYSICS, 135, 244901 (2011). (DOI: 10.1063/1.3671451) abstract

Self-assembly of soft-matter quasicrystals and their approximants, Christopher R. Iacovella and Aaron S. Keys and Sharon C. Glotzer, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 108, 20935-20940 (2011). (DOI: 10.1073/pnas.1019763108) abstract

Local Anisotropy in Globally Isotropic Granular Packings, K. Karimi and C. E. Maloney, PHYSICAL REVIEW LETTERS, 107, 268001 (2011). (DOI: 10.1103/PhysRevLett.107.268001) abstract

Bond-Order Potential for Erbium-Hydride System, S. M. Peng and L. Yang and X. G. Long and H. H. Shen and Q. Q. Sun and X. T. Zu and F. Gao, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 25097-25104 (2011). (DOI: 10.1021/jp2090523) abstract

Systems Involving Hydrogenated and Fluorinated Chains: Volumetric Properties of Perfluoroalkanes and Perfluoroalkylalkane Surfactants, Pedro Morgado and J. Ben Lewis and Carlos M. C. Laginhas and Luis F. G. Martins and Clare McCabe and Felipe J. Blas and Eduardo J. M. Filipe, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 15013-15023 (2011). (DOI: 10.1021/jp207567y) abstract

Structure of bottle-brush brushes under good solvent conditions: a molecular dynamics study, Hamed Maleki and Panagiotis E. Theodorakis, JOURNAL OF PHYSICS-CONDENSED MATTER, 23, 505104 (2011). (DOI: 10.1088/0953-8984/23/50/505104) abstract

Revisiting the Dispersion Mechanism of Grafted Nanoparticles in Polymer Matrix: A Detailed Molecular Dynamics Simulation, Jianxiang Shen and Jun Liu and Yangyang Gao and Dapeng Cao and Liqun Zhang, LANGMUIR, 27, 15213-15222 (2011). (DOI: 10.1021/1a203182u) abstract

Thermal rectification in multi-walled carbon nanotubes: A molecular dynamics study, Kiarash Gordiz and S. M. Vaez Allaei and Farshad Kowsary, APPLIED PHYSICS LETTERS, 99, 251901 (2011). (DOI: 10.1063/1.3670327) abstract

The ELBA Force Field for Coarse-Grain Modeling of Lipid Membranes, Mario Orsi and Jonathan W. Essex, PLOS ONE, 6, e28637 (2011). (DOI: 10.1371/journal.pone.0028637) abstract

Molecular dynamics simulation of Bauschinger's effect in deformed copper single crystal in different strain ranges, D. Zhu and H. Zhang and D. Y. Li, JOURNAL OF APPLIED PHYSICS, 110, 124911 (2011). (DOI: 10.1063/1.3672414) abstract

Al-Pd interatomic potential and its application to nanoscale multilayer thin films, Yi Kong and Luming Shen and Gwenaelle Proust and Gianluca Ranzi, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 530, 73-86 (2011). (DOI: 10.1016/j.msea.2011.09.041) abstract

Host-Guest Chemistry in the Gas Phase: Complex Formation with 18-Crown-6 Enhances Helicity of Alanine-Based Peptides, Jae Yoon Ko and Sung Woo Heo and Joon Ho Lee and Han Bin Oh and Hyungjun Kim and Hugh I. Kim, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 14215-14220 (2011). (DOI: 10.1021/jp208045a) abstract

On the solvation structure of dimethylsulfoxide/water around the phosphatidylcholine head group in solution, Aleksandra P. Dabkowska and Fabrizia Foglia and M. Jayne Lawrence and Christian D. Lorenz and Sylvia E. McLain, JOURNAL OF CHEMICAL PHYSICS, 135, 225105 (2011). (DOI: 10.1063/1.3658382) abstract

Effect of molecular structure on liquid slip, Ajay Vadakkepatt and Yalin Dong and Seth Lichter and Ashlie Martini, PHYSICAL REVIEW E, 84, 066311 (2011). (DOI: 10.1103/PhysRevE.84.066311) abstract

Ultrahigh-pressure phases of H2O ice predicted using an adaptive genetic algorithm, Min Ji and Koichiro Umemoto and Cai-Zhuang Wang and Kai-Ming Ho and Renata M. Wentzcovitch, PHYSICAL REVIEW B, 84, 220105 (2011). (DOI: 10.1103/PhysRevB.84.220105) abstract

Cation diffusion in yttria-zirconia by molecular dynamics, R. L. Gonzalez-Romero and J. J. Melendez and D. Gomez-Garcia and F. L. Cumbrera and A. Dominguez-Rodriguez and F. Wakai, SOLID STATE IONICS, 204, 1-6 (2011). (DOI: 10.1016/j.ssi.2011.10.006) abstract

SPUTTERING FROM A POROUS MATERIAL BY PENETRATING IONS, J. F. Rodriguez-Nieva and E. M. Bringa and T. A. Cassidy and R. E. Johnson and A. Caro and M. Fama and M. J. Loeffler and R. A. Baragiola and D. Farkas, ASTROPHYSICAL JOURNAL LETTERS, 743, L5 (2011). (DOI: 10.1088/2041-8205/743/1/L5) abstract

String-Like Collective Atomic Motion in the Melting and Freezing of Nanoparticles, Hao Zhang and Pranav Kalvapalle and Jack F. Douglas, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 14068-14076 (2011). (DOI: 10.1021/jp203765x) abstract

Melting of the Precipitated Ice IV in LiCl Aqueous Solution and Polyamorphism of Water, Osamu Mishima, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 14064-14067 (2011). (DOI: 10.1021/jp203669p) abstract

Melting and Crystallization of Ice in Partially Filled Nanopores, Estefania Gonzalez Solveyra and Ezequiel de la Llave and Damian A. Scherlis and Valeria Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 14196-14204 (2011). (DOI: 10.1021/jp205008w) abstract

Factors Contributing to the Glass-Forming Ability of a Simulated Molecular Liquid, Ulf R. Pedersen and Peter Harrowell, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 14205-14209 (2011). (DOI: 10.1021/jp205013w) abstract

Is There a Liquid-Liquid Transition in Confined Water?, Limei Xu and Valeria Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 14210-14216 (2011). (DOI: 10.1021/jp205045k) abstract

Capillary filling with giant liquid/solid slip: Dynamics of water uptake by carbon nanotubes, Laurent Joly, JOURNAL OF CHEMICAL PHYSICS, 135, 214705 (2011). (DOI: 10.1063/1.3664622) abstract

Statics of polymer droplets on deformable surfaces, F. Leonforte and M. Mueller, JOURNAL OF CHEMICAL PHYSICS, 135, 214703 (2011). (DOI: 10.1063/1.3663381) abstract

Diffusion of Ag along Sigma 3 grain boundaries in 3C-SiC, Sarah Khalil and Narasimhan Swaminathan and David Shrader and Andrew J. Heim and Dane D. Morgan and Izabela Szlufarska, PHYSICAL REVIEW B, 84, 214104 (2011). (DOI: 10.1103/PhysRevB.84.214104) abstract

Atomic-Level Protein Structure Refinement Using Fragment-Guided Molecular Dynamics Conformation Sampling, Jian Zhang and Yu Liang and Yang Zhang, STRUCTURE, 19, 1784-1795 (2011). (DOI: 10.1016/j.str.2011.09.022) abstract

Friction between Brush Layers of Charged and Neutral Bottle-Brush Macromolecules. Molecular Dynamics Simulations, Jan-Michael Y. Carrillo and Daniel Russano and Andrey V. Dobrynin, LANGMUIR, 27, 14599-14608 (2011). (DOI: 10.1021/la203525r) abstract

Diffusive-to-ballistic transition in grain boundary motion studied by atomistic simulations, Chuang Deng and Christopher A. Schuh, PHYSICAL REVIEW B, 84, 214102 (2011). (DOI: 10.1103/PhysRevB.84.214102) abstract

Enhanced carbon dioxide adsorption through carbon nanoscrolls, Dimitrios Mantzalis and Nikolaos Asproulis and Dimitris Drikakis, PHYSICAL REVIEW E, 84, 066304 (2011). (DOI: 10.1103/PhysRevE.84.066304) abstract

Thermal-gradient-induced interaction energy ramp and actuation of relative axial motion in short-sleeved double-walled carbon nanotubes, Prathamesh M. Shenai and Zhiping Xu and Yang Zhao, NANOTECHNOLOGY, 22, 485702 (2011). (DOI: 10.1088/0957-4484/22/48/485702) abstract

Stress-Induced Wurtzite to Hexagonal Phase Transformation in Zinc Oxide Nanowires, Eung-Kwan Lee and Heechae Choi and Yong-Chae Chung, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 11, 10595-10598 (2011). (DOI: 10.1166/jnn.2011.4063) abstract

Micellization Studied by GPU-Accelerated Coarse-Grained Molecular Dynamics, Benjamin G. Levine and David N. LeBard and Russell DeVane and Wataru Shinoda and Axel Kohlmeyer and Michael L. Klein, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 4135-4145 (2011). (DOI: 10.1021/ct2005193) abstract

Stable prenucleation mineral clusters are liquid-like ionic polymers, Raffaella Demichelis and Paolo Raiteri and Julian D. Gale and David Quigley and Denis Gebauer, NATURE COMMUNICATIONS, 2, 590 (2011). (DOI: 10.1038/ncomms1604) abstract

Role of Polytetrahedral Structures in the Elongation and Rupture of Gold Nanowires, Christopher R. Iacovella and William R. French and Brandon G. Cook and Paul R. C. Kent and Peter T. Cummings, ACS NANO, 5, 10065-10073 (2011). (DOI: 10.1021/nn203941r) abstract

Carbon Nanotube Nucleation Driven by Catalyst Morphology Dynamics, Elena Pigos and Evgeni S. Penev and Morgana A. Ribas and Renu Sharma and Boris I. Yakobson and Avetik R. Harutyunyan, ACS NANO, 5, 10096-10101 (2011). (DOI: 10.1021/nn2040457) abstract

Effects of chain stiffness and salt concentration on responses of polyelectrolyte brushes under external electric field, Qianqian Cao and Chuncheng Zuo and Lujuan Li and Guang Yan, BIOMICROFLUIDICS, 5, 044119 (2011). (DOI: 10.1063/1.3672190) abstract

Wettability of kaolinite (001) surfaces - Molecular dynamic study, Roland Solc and Martin H. Gerzabek and Hans Lischka and Daniel Tunega, GEODERMA, 169, 47-54 (2011). (DOI: 10.1016/j.geoderma.2011.02.004) abstract

Tunable superlattice in-plane thermal conductivity based on asperity sharpness at interfaces: Beyond Ziman's model of specularity, Ali Rajabpour and S. M. Vaez Allaei and Yann Chalopin and Farshad Kowsary and Sebastian Volz, JOURNAL OF APPLIED PHYSICS, 110, 113529 (2011). (DOI: 10.1063/1.3665408) abstract

Designing copper-zirconium based nanowires for improving yield strength and plasticity by configuring surface atoms, Vijay Kumar Sutrakar and D. Roy Mahapatra, JOURNAL OF NANOPARTICLE RESEARCH, 13, 6907-6918 (2011). (DOI: 10.1007/s11051-011-0598-2) abstract

Statistical Molecular Dynamics study of displacement energies in diamond, Diego Delgado and Rafael Vila, JOURNAL OF NUCLEAR MATERIALS, 419, 32-38 (2011). (DOI: 10.1016/j.jnucmat.2011.08.035) abstract

Molecular dynamics investigation of temperature dependent structural and fracture properties of amorphous silicon nitride, N. B. Liao and W. Xue and M. Zhang, MATERIALS SCIENCE AND TECHNOLOGY, 27, 1798-1801 (2011). (DOI: 10.1179/1743284711Y.0000000003) abstract

Numerical Simulations of Sand-Screen Performance in Standalone Applications, Somnath Mondal and Mukul M. Sharma and Rajesh A. Chanpura and Mehmet Parlar and Joseph A. Ayoub, SPE DRILLING & COMPLETION, 26, 472-483 (2011). abstract

Unexpected slip mechanism induced by the reduced dimensions in silicon nanostructures: Atomistic study, Julien Guenole and Sandrine Brochard and Julien Godet, ACTA MATERIALIA, 59, 7464-7472 (2011). (DOI: 10.1016/j.actamat.2011.08.039) abstract

Coarsening by network restructuring in model nanoporous gold, Kedarnath Kolluri and Michael J. Demkowicz, ACTA MATERIALIA, 59, 7645-7653 (2011). (DOI: 10.1016/j.actamat.2011.08.037) abstract

Structure, shear resistance and interaction with point defects of interfaces in Cu-Nb nanocomposites synthesized by severe plastic deformation, M. J. Demkowicz and L. Thilly, ACTA MATERIALIA, 59, 7744-7756 (2011). (DOI: 10.1016/j.actamat.2011.09.004) abstract

A contact model for the yielding of caked granular materials, L. Brendel and J. Toeroek and R. Kirsch and U. Broeckel, GRANULAR MATTER, 13, 777-786 (2011). (DOI: 10.1007/s10035-011-0287-y) abstract

Modeling frequency- and temperature-invariant dissipative behaviors of randomly entangled carbon nanotube networks under cyclic loading, Xiaodong Yang and Pengfei He and Huajian Gao, NANO RESEARCH, 4, 1191-1198 (2011). (DOI: 10.1007/s12274-011-0169-y) abstract

Changes in portlandite morphology with solvent composition: Atomistic simulations and experiment, Sandra Galmarini and Anne Aimable and Nicolas Ruffray and Paul Bowen, CEMENT AND CONCRETE RESEARCH, 41, 1330-1338 (2011). (DOI: 10.1016/j.cemconres.2011.04.009) abstract

Design of Covalent Organic Frameworks for Methane Storage, Jose L. Mendoza-Cortes and Tod A. Pascal and William A. Goddard III, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 13852-13857 (2011). (DOI: 10.1021/jp209541e) abstract

Effects of Vacancies on the Onset of Plasticity in Metals-An Atomistic Simulation Study, I. Salehinia and S. N. Medyanik, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 42A, 3868-3874 (2011). (DOI: 10.1007/s11661-011-0653-8) abstract

Mpemba-Like Behavior in Carbon Nanotube Resonators, P. Alex Greaney and Giovanna Lani and Giancarlo Cicero and Jeffrey C. Grossman, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 42A, 3907-3912 (2011). (DOI: 10.1007/s11661-011-0843-4) abstract

Alkali Halide Interfacial Behavior in a Sequence of Charged Slit Pores, Matthew C. F. Wander and Kevin L. Shuford, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 23610-23619 (2011). (DOI: 10.1021/jp206103w) abstract

Phase transition and thermodynamic properties of Sr under high pressure, Zhong-Li Liu and Xiao-Feng Li and Xiu-Lu Zhang and Ling-Cang Cai and Fu-Qian Jing, PHYSICA B-CONDENSED MATTER, 406, 4518-4522 (2011). (DOI: 10.1016/j.physb.2011.09.028) abstract

Experimentally Justified Model-Like Description of Consolidation of Precipitated Silica, Hussein Sahabi and Matthias Kind, POLYMERS, 3, 2156-2171 (2011). (DOI: 10.3390/polym3042156) abstract

Nonlocal instability analysis of FCC bulk and (100) surfaces under uniaxial stretching, Geng Yun and Penghui Cao and Jonathan A. Zimmerman and Terry J. Delph and Harold S. Park, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 48, 3406-3416 (2011). (DOI: 10.1016/j.ijsolstr.2011.08.009) abstract

Atomistic study of Eshelby's inclusion and inhomogeneity problems in a model bcc crystal, T. L. Hoang and A. Arsenlis and H. J. Lee-Voigt and D. C. Chrzan and B. D. Wirth, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, 085001 (2011). (DOI: 10.1088/0965-0393/19/8/085001) abstract

Large "near junction" thermal resistance reduction in electronics by interface nanoengineering, Ming Hu and Xiaoliang Zhang and Dimos Poulikakos and Costas P. Grigoropoulos, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 54, 5183-5191 (2011). (DOI: 10.1016/j.ijheatmasstransfer.2011.08.027) abstract

ReaxFF Grand Canonical Monte Carlo simulation of adsorption and dissociation of oxygen on platinum (111), Paolo Valentini and Thomas E. Schwartzentruber and Ioana Cozmuta, SURFACE SCIENCE, 605, 1941-1950 (2011). (DOI: 10.1016/j.susc.2011.07.005) abstract

Hydrogen hardening effect in heavily deformed single crystal alpha-Fe, Wenbo Xie and Xiaoyang Liu and Weixing Chen and Hao Zhang, COMPUTATIONAL MATERIALS SCIENCE, 50, 3397-3402 (2011). (DOI: 10.1016/j.commatsci.2011.06.036) abstract

Numerical exploration of plastic deformation mechanisms of copper nanowires with surface defects, H. F. Zhan and Y. T. Gu and C. Yan and X. Q. Feng and P. K. D. V. Yarlagadda, COMPUTATIONAL MATERIALS SCIENCE, 50, 3425-3430 (2011). (DOI: 10.1016/j.commatsci.2011.07.004) abstract

DynamO: A Free O(N) General Event-Driven Molecular Dynamics Simulator, M. N. Bannerman and R. Sargant and L. Lue, JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 3329-3338 (2011). (DOI: 10.1002/jcc.21915) abstract

Strain engineering water transport in graphene nanochannels, Wei Xiong and Jefferson Zhe Liu and Ming Ma and Zhiping Xu and John Sheridan and Quanshui Zheng, PHYSICAL REVIEW E, 84, 056329 (2011). (DOI: 10.1103/PhysRevE.84.056329) abstract

Primitive chain network study on uncrosslinked and crosslinked cis- polyisoprene polymers, Ying Li and Martin Kroeger and Wing Kam Liu, POLYMER, 52, 5867-5878 (2011). (DOI: 10.1016/j.polymer.2011.10.044) abstract

Dissipative Particle Dynamics investigation of parameters affecting planar nanochannel flows, D. Kasiteropoulou and T. E. Karakasidis and A. Liakopoulos, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 176, 1574-1579 (2011). (DOI: 10.1016/j.mseb.2011.01.023) abstract

Scalable nano-patterning of graphenes using laser shock, J. Li and R. J. Zhang and H. Q. Jiang and G. J. Cheng, NANOTECHNOLOGY, 22, 475303 (2011). (DOI: 10.1088/0957-4484/22/47/475303) abstract

Structural transformation in supercooled water controls the crystallization rate of ice, Emily B. Moore and Valeria Molinero, NATURE, 479, 506-U226 (2011). (DOI: 10.1038/nature10586) abstract

Molecular Dynamics Study of the Response of Nanostructured Al/Ni Clad Particles System under Thermal Loading, Hong-Zhang Wu and Shi-Jin Zhao, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 13605-13610 (2011). (DOI: 10.1021/jp2071666) abstract

Surface Dynamics of Amorphous Polymers Used for High-Voltage Insulators, Philip T. Shernella and Teodoro Laino and Oliver Fritz and Alessandro Curioni, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 13508-13512 (2011). (DOI: 10.1021/jp207589p) abstract

Cold Welding of Gold and Silver Nanowires: A Molecular Dynamics Study, Z. S. Pereira and E. Z. da Silva, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 22870-22876 (2011). (DOI: 10.1021/jp207842v) abstract

Packing efficiency and accessible surface area of crumpled graphene, Steven W. Cranford and Markus J. Buehler, PHYSICAL REVIEW B, 84, 205451 (2011). (DOI: 10.1103/PhysRevB.84.205451) abstract

Ambiguities in surface nonlinear spectroscopy calculations, Steven J. Byrnes and Phillip L. Geissler and Y. R. Shen, CHEMICAL PHYSICS LETTERS, 516, 115-124 (2011). (DOI: 10.1016/j.cplett.2011.08.027) abstract

Electric Control of Wetting by Salty Nanodrops: Molecular Dynamics Simulations, Christopher D. Daub and Dusan Bratko and Alenka Luzar, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 22393-22399 (2011). (DOI: 10.1021/jp206242n) abstract

Lateral and vertical manipulations of single atoms on the Ag(1 1 1) surface with the copper single-atom and trimer-apex tips, Yi-Qun Xie and Tian-Xing Yang and Xiang Ye and Lei Huang, APPLIED SURFACE SCIENCE, 258, 1139-1143 (2011). (DOI: 10.1016/j.apsusc.2011.09.050) abstract

Interaction of gas molecules with crystalline polymer separation membranes: Atomic-scale modeling and first-principles calculations, Yanting Wang and Sergey N. Rashkeev and John R. Klaehn and Christopher J. Orme and Eric S. Peterson, JOURNAL OF MEMBRANE SCIENCE, 384, 176-183 (2011). (DOI: 10.1016/j.memsci.2011.09.020) abstract

A multiscale approach to the simulation of asphaltenes, Francesco Frigerio and Daniele Molinari, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 975, 76-82 (2011). (DOI: 10.1016/j.comptc.2011.03.013) abstract

Thermal expansion and recrystallization of amorphous Al and Ti: A molecular dynamics study, John J. Chu and Craig A. Steeves, JOURNAL OF NON-CRYSTALLINE SOLIDS, 357, 3765-3773 (2011). (DOI: 10.1016/j.jnoncrysol.2011.07.019) abstract

The Distributed Diagonal Force Decomposition Method for Parallelizing Molecular Dynamics Simulations, Urban Borstnik and Benjamin T. Miller and Bernard R. Brooks and Dusanka Janezic, JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 3005-3013 (2011). (DOI: 10.1002/jcc.21882) abstract

Conformation and diffusion behavior of ring polymers in solution: A comparison between molecular dynamics, multiparticle collision dynamics, and lattice Boltzmann simulations, Govind A. Hegde and Jen-fang Chang and Yeng-long Chen and Rajesh Khare, JOURNAL OF CHEMICAL PHYSICS, 135, 184901 (2011). (DOI: 10.1063/1.3656761) abstract

Dissipative particle dynamics simulations of polymer-protected nanoparticle self-assembly, Justin R. Spaeth and Ioannis G. Kevrekidis and Athanassios Z. Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 135, 184903 (2011). (DOI: 10.1063/1.3653379) abstract

Atomic Scale Fluctuations Govern Brittle Fracture and Cavitation Behavior in Metallic Glasses, P. Murali and T. F. Guo and Y. W. Zhang and R. Narasimhan and Y. Li and H. J. Gao, PHYSICAL REVIEW LETTERS, 107, 215501 (2011). (DOI: 10.1103/PhysRevLett.107.215501) abstract

On the structure of organic-coated water droplets: From "net water attractors" to "oily" drops, Purnendu Chakraborty and Michael R. Zachariah, JOURNAL OF GEOPHYSICAL RESEARCH-ATMOSPHERES, 116, D21205 (2011). (DOI: 10.1029/2011JD015961) abstract

Thermoelectric Properties of Ultrasmall Single-Wall Carbon Nanotubes, X. J. Tan and H. J. Liu and Y. W. Wen and H. Y. Lv and L. Pan and J. Shi and X. F. Tang, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 21996-22001 (2011). (DOI: 10.1021/jp205333m) abstract

Characterization of CF4/CF3Br Binary Mixture Adsorption on Hydrophobic/Hydrophilic Surfaces via Atomistic MD Simulation, Gary M. Leuty and Mesfin Tsige, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 12694-12708 (2011). (DOI: 10.1021/jp2057139) abstract

Segregation of xenon to dislocations and grain boundaries in uranium dioxide, P. V. Nerikar and D. C. Parfitt and L. A. Casillas Trujillo and D. A. Andersson and C. Unal and S. B. Sinnott and R. W. Grimes and B. P. Uberuaga and C. R. Stanek, PHYSICAL REVIEW B, 84, 174105 (2011). (DOI: 10.1103/PhysRevB.84.174105) abstract

Aromatic Ionomers with Highly Acidic Sulfonate Groups: Acidity, Hydration, and Proton Conductivity, Ying Chang and Giuseppe F. Brunello and Jeffrey Fuller and Marilyn Hawley and Yu Seung Kim and Melanie Disabb-Miller and Michael A. Hickner and Seung Soon Jang and Chulsung Bae, MACROMOLECULES, 44, 8458-8469 (2011). (DOI: 10.1021/ma201759z) abstract

Structural properties of atactic polystyrene adsorbed onto solid surfaces, Yergou B. Tatek and Mesfin Tsige, JOURNAL OF CHEMICAL PHYSICS, 135, 174708 (2011). (DOI: 10.1063/1.3658046) abstract

Stress and temperature dependence of screw dislocation mobility in alpha-Fe by molecular dynamics, M. R. Gilbert and S. Queyreau and J. Marian, PHYSICAL REVIEW B, 84, 174103 (2011). (DOI: 10.1103/PhysRevB.84.174103) abstract

Why Holes and Electrons Separate So Well in Polymer/Fullerene Photovoltaic Cells, David P. McMahon and David L. Cheung and Alessandro Troisi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 2737-2741 (2011). (DOI: 10.1021/jz201325g) abstract

Trends in Ln(III) Sorption to Quartz Assessed by Molecular Dynamics Simulations and Laser-Induced Fluorescence Studies, Jadwiga Kuta and Matthew C. F. Wander and Zheming Wang and Siduo Jiang and Nathalie A. Wall and Aurora E. Clark, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 21120-21127 (2011). (DOI: 10.1021/jp204633g) abstract

Divalent Cation-Dependent Formation of Electrostatic PIP2 Clusters in Lipid Monolayers, Wouter G. Ellenbroek and Yu-Hsiu Wang and David A. Christian and Dennis E. Discher and Paul A. Janmey and Andrea J. Liu, BIOPHYSICAL JOURNAL, 101, 2178-2184 (2011). (DOI: 10.1016/j.bpj.2011.09.039) abstract

Molecular Dynamics Investigation of beta-SiC Behavior Under Three-Axial Tensile Loading, B. Mortazavi and A. Simchi and M. K. Besharati-Givi and A. Rajabpour, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8, 2187-2192 (2011). (DOI: 10.1166/jctn.2011.1942) abstract

Effects of grain boundary and boundary inclination on hydrogen diffusion in alpha-iron, Xiaoyang Liu and Wenbo Xie and Weixing Chen and Hao Zhang, JOURNAL OF MATERIALS RESEARCH, 26, 2735-2743 (2011). (DOI: 10.1557/jmr.2011.262) abstract

Effects of grain size and temperature on mechanical and failure properties of ultrananocrystalline diamond, Z. D. Sha and P. S. Branicio and V. Sorkin and Q. X. Pei and Y. W. Zhang, DIAMOND AND RELATED MATERIALS, 20, 1303-1309 (2011). (DOI: 10.1016/j.diamond.2011.08.012) abstract

Molecular dynamics simulation of structure H clathrate-hydrates of binary guest molecules, Hamid Erfan-Niya and Hamid Modarress, JOURNAL OF NATURAL GAS CHEMISTRY, 20, 577-584 (2011). (DOI: 10.1016/S1003-9953(10)60242-3) abstract

An Atomic and Molecular View of the Depth Dependence of the Free Energies of Solute Transfer from Water into Lipid Bilayers, Ravindra W. Tejwani and Malcolm E. Davis and Bradley D. Anderson and Terry R. Stouch, MOLECULAR PHARMACEUTICS, 8, 2204-2215 (2011). (DOI: 10.1021/mp2000204) abstract

Scale-Free Static and Dynamical Correlations in Melts of Monodisperse and Flory-Distributed Homopolymers A Review of Recent Bond-Fluctuation Model Studies, J. P. Wittmer and A. Cavallo and H. Xu and J. E. Zabel and P. Polinska and N. Schulmann and H. Meyer and J. Farago and A. Johner and S. P. Obukhov and J. Baschnagel, JOURNAL OF STATISTICAL PHYSICS, 145, 1017-1126 (2011). (DOI: 10.1007/s10955-011-0354-0) abstract

A new regime for mechanical annealing and strong sample-size strengthening in body centred cubic molybdenum, Ling Huang and Qing-Jie Li and Zhi-Wei Shan and Ju Li and Jun Sun and Evan Ma, NATURE COMMUNICATIONS, 2, 547 (2011). (DOI: 10.1038/ncomms1557) abstract

Bonding of carbon nanotubes onto microelectrodes by localized induction heating, Mingxiang Chen and Xiaohui Song and Qiang Lv and Zhiyin Gan and Sheng Liu, SENSORS AND ACTUATORS A-PHYSICAL, 170, 202-206 (2011). (DOI: 10.1016/j.sna.2011.06.016) abstract

Power-law scaling of dynamical and structural signatures in liquid metallic nano-film, K. Zhang and Y. Y. Jiang and H. Li and P. C. Si and Y. F. Li and H. Q. Yu and K. M. Liew and X. G. Song, EPL, 96, 46005 (2011). (DOI: 10.1209/0295-5075/96/46005) abstract

Molecular dynamics study of influence of vacancy types defects on thermal conductivity of beta-SiC, G. D. Samolyuk and S. I. Golubov and Y. N. Osetsky and R. E. Stoller, JOURNAL OF NUCLEAR MATERIALS, 418, 174-181 (2011). (DOI: 10.1016/j.jnucmat.2011.06.036) abstract

Properties of Helium bubbles in Fe and FeCr alloys, A. Caro and J. Hetherly and A. Stukowski and M. Caro and E. Martinez and S. Srivilliputhur and L. Zepeda-Ruiz and M. Nastasi, JOURNAL OF NUCLEAR MATERIALS, 418, 261-268 (2011). (DOI: 10.1016/j.jnucmat.2011.07.010) abstract

Fluorinated and Nanoporous Graphene Materials As Sorbents for Gas Separations, Joshua Schrier, ACS APPLIED MATERIALS & INTERFACES, 3, 4451-4458 (2011). (DOI: 10.1021/am2011349) abstract

Effect of nanostructures on evaporation and explosive boiling of thin liquid films: a molecular dynamics study, A. K. M. M. Morshed and Taitan C. Paul and Jamil A. Khan, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 105, 445-451 (2011). (DOI: 10.1007/s00339-011-6577-8) abstract

MOLECULAR STATICS STUDY OF HYDROGEN ISOTOPE TRAPPING IN BCC-IRON VACANCY CLUSTERS, J. Maisonneuve and T. Oda and S. Tanaka, FUSION SCIENCE AND TECHNOLOGY, 60, 1507-1510 (2011). abstract

Molecular dynamics simulation on deformation mechanisms in body- centered-cubic molybdenum nanowires, Peng Wang and Wu Chou and Anmin Nie and Yang Huang and Haimin Yao and Hongtao Wang, JOURNAL OF APPLIED PHYSICS, 110, 093521 (2011). (DOI: 10.1063/1.3660251) abstract

Anisotropic behavior of energetic materials at elevated pressure and temperature, O. U. Ojeda Mota and Tahir Cagin, JOURNAL OF LOSS PREVENTION IN THE PROCESS INDUSTRIES, 24, 805-813 (2011). (DOI: 10.1016/j.jlp.2011.06.006) abstract

Self-Assembly and Reconfigurability of Shape-Shifting Particles, Trung Dac Nguyen and Eric Jankowski and Sharon C. Glotzer, ACS NANO, 5, 8892-8903 (2011). (DOI: 10.1021/nn203067y) abstract

Phonon Engineering in Carbon Nanotubes by Controlling Defect Concentration, Cem Sevik and Haldun Sevincli and Gianaurelio Cuniberti and Tahir Cagin, NANO LETTERS, 11, 4971-4977 (2011). (DOI: 10.1021/nl2029333) abstract

Nanoconfinement of Spider Silk Fibrils Begets Superior Strength, Extensibility, and Toughness, Tristan Giesa and Melis Arslan and Nicola M. Pugno and Markus J. Buehler, NANO LETTERS, 11, 5038-5046 (2011). (DOI: 10.1021/nl203108t) abstract

A micromechanical model to predict the flow of soft particle glasses, Jyoti R. Seth and Lavanya Mohan and Clementine Locatelli-Champagne and Michel Cloitre and Roger T. Bonnecaze, NATURE MATERIALS, 10, 838-843 (2011). (DOI: 10.1038/NMAT3119) abstract

Calculations of intersection cross-slip activation energies in fcc metals using nudged elastic band method, S. I. Rao and D. M. Dimiduk and T. A. Parthasarathy and J. El-Awady and C. Woodward and M. D. Uchic, ACTA MATERIALIA, 59, 7135-7144 (2011). (DOI: 10.1016/j.actamat.2011.08.029) abstract

Strain mapping of a triple junction in nanocrystalline Pd, Harald Roesner and Christian Kuebel and Yulia Ivanisenko and Lilia Kurmanaeva and Sergiy V. Divinski and Martin Peterlechner and Gerhard Wilde, ACTA MATERIALIA, 59, 7380-7387 (2011). (DOI: 10.1016/j.actamat.2011.08.020) abstract

Rule based design of clay-swelling inhibitors, J. L. Suter and P. V. Coveney and R. L. Anderson and H. C. Greenwell and S. Cliffe, ENERGY & ENVIRONMENTAL SCIENCE, 4, 4572-4586 (2011). (DOI: 10.1039/c1ee01280k) abstract

Graphene-based pressure nano-sensors, Viacheslav Sorkin and Yong Wei Zhang, JOURNAL OF MOLECULAR MODELING, 17, 2825-2830 (2011). (DOI: 10.1007/s00894-011-0972-0) abstract

Anisotropic rearrangement of the substrate atoms during Ar bombardment on Pd(0 0 1) surface, Sang-Pil Kim and Byung-Hyun Kim and Haeri Kim and Kwang-Ryeol Lee and Yong-Chae Chung and Jikeun Seo and Jae-Sung Kim, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 269, 2605-2609 (2011). (DOI: 10.1016/j.nimb.2011.07.093) abstract

A theoretical analysis of the thermal conductivity of hydrogenated graphene, Qing-Xiang Pei and Zhen-Dong Sha and Yong-Wei Zhang, CARBON, 49, 4752-4759 (2011). (DOI: 10.1016/j.carbon.2011.06.083) abstract

Initial oxidation stages of hydrogen- and styrene-terminated Si(100) surfaces: A molecular dynamics study, Bhavin N. Jariwala and Cristian V. Ciobanu and Sumit Agarwal, SURFACE SCIENCE, 605, L61-L66 (2011). (DOI: 10.1016/j.susc.2011.06.028) abstract

Mechanical properties of graphyne, Steven W. Cranford and Markus J. Buehler, CARBON, 49, 4111-4121 (2011). (DOI: 10.1016/j.carbon.2011.05.024) abstract

Rigid body constraints realized in massively-parallel molecular dynamics on graphics processing units, Trung Dac Nguyen and Carolyn L. Phillips and Joshua A. Anderson and Sharon C. Glotzer, COMPUTER PHYSICS COMMUNICATIONS, 182, 2307-2313 (2011). (DOI: 10.1016/j.cpc.2011.06.005) abstract

Semiconducting graphene nanoribbon retains band gap on amorphous or crystalline SiO2, M. Zubaer Hossain, APPLIED PHYSICS LETTERS, 99, 183103 (2011). (DOI: 10.1063/1.3657494) abstract

Potential of mean force between identical charged nanoparticles immersed in a size-asymmetric monovalent electrolyte, Guillermo Ivan Guerrero-Garcia and Pedro Gonzalez-Mozuelos and Monica Olvera de la Cruz, JOURNAL OF CHEMICAL PHYSICS, 135, 164705 (2011). (DOI: 10.1063/1.3656763) abstract

Synergetic effects of dual-beam implantation on the microstructural development in silicon, F. Fortuna and V. A. Borodin and M-O. Ruault and E. Oliviero and M. A. Kirk, PHYSICAL REVIEW B, 84, 144118 (2011). (DOI: 10.1103/PhysRevB.84.144118) abstract

Melting of copper under high pressures by molecular dynamics simulation, Y. N. Wu and L. P. Wang and Y. S. Huang and D. M. Wang, CHEMICAL PHYSICS LETTERS, 515, 217-220 (2011). (DOI: 10.1016/j.cplett.2011.08.097) abstract

Energetics of small hydrogen-vacancy clusters in bcc iron, Erin Hayward and Chaitanya Deo, JOURNAL OF PHYSICS-CONDENSED MATTER, 23, 425402 (2011). (DOI: 10.1088/0953-8984/23/42/425402) abstract

Linking Network Microstructure to Macroscopic Properties of Siloxane Elastomers Using Combined Nuclear Magnetic Resonance and Mesoscale Computational Modeling, Brian P. Mayer and James P. Lewicki and Todd H. Weisgraber and Ward Small and Sarah C. Chinn and Robert S. Maxwell, MACROMOLECULES, 44, 8106-8115 (2011). (DOI: 10.1021/ma2019039) abstract

Guided self-assembly of electrostatic binary monolayers via isothermal- isobaric control, Nickolay V. Shestopalov and Graeme Henkelman and Gregory J. Rodin, JOURNAL OF CHEMICAL PHYSICS, 135, 154501 (2011). (DOI: 10.1063/1.3650370) abstract

Phase transitions of a single polyelectrolyte in a poor solvent with explicit counterions, Anoop Varghese and Satyavani Vemparala and R. Rajesh, JOURNAL OF CHEMICAL PHYSICS, 135, 154902 (2011). (DOI: 10.1063/1.3653378) abstract

Short-to-medium range order of Al-Mg metallic glasses studied by molecular dynamics simulations, C. C. Wang and C. H. Wong, JOURNAL OF ALLOYS AND COMPOUNDS, 509, 10222-10229 (2011). (DOI: 10.1016/j.jallcom.2011.08.075) abstract

Nanoscale fluid-structure interaction: Flow resistance and energy transfer between water and carbon nanotubes, Chao Chen and Ming Ma and Kai Jin and Jefferson Zhe Liu and Luming Shen and Quanshui Zheng and Zhiping Xu, PHYSICAL REVIEW E, 84, 046314 (2011). (DOI: 10.1103/PhysRevE.84.046314) abstract

Molecular dynamics study of the effect of pressure on the terahertz- region infrared spectrum of crystalline pentaerythritol tetranitrate, Andrey Pereverzev and Thomas D. Sewell, CHEMICAL PHYSICS LETTERS, 515, 32-36 (2011). (DOI: 10.1016/j.cplett.2011.09.009) abstract

Kinetic activation-relaxation technique, Laurent Karim Beland and Peter Brommer and Fedwa El-Mellouhi and Jean-Francois Joly and Normand Mousseau, PHYSICAL REVIEW E, 84, 046704 (2011). (DOI: 10.1103/PhysRevE.84.046704) abstract

Lattice thermal conductivity of ultra high temperature ceramics ZrB2 and HfB2 from atomistic simulations, John W. Lawson and Murray S. Daw and Charles W. Bauschlicher Jr., JOURNAL OF APPLIED PHYSICS, 110, 083507 (2011). (DOI: 10.1063/1.3647754) abstract

Effect of wall roughness on fluid transport resistance in nanopores, Baoxing Xu and Yibing Li and Taehyo Park and Xi Chen, JOURNAL OF CHEMICAL PHYSICS, 135, 144703 (2011). (DOI: 10.1063/1.3651158) abstract

Understanding Three Hydration-Dependent Transitions of Zwitterionic Carboxybetaine Hydrogel by Molecular Dynamics Simulations, Yi He and Qing Shao and Heng-Kwong Tsao and Shengfu Chen and William A. Goddard III and Shaoyi Jiang, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 11575-11580 (2011). (DOI: 10.1021/jp204682x) abstract

Polymer-induced entropic depletion potential, Xue-Zheng Cao and Holger Merlitz and Chen-Xu Wu and Jens-Uwe Sommer, PHYSICAL REVIEW E, 84, 041802 (2011). (DOI: 10.1103/PhysRevE.84.041802) abstract

Ordering effects in disordered systems: the Au-Si system, N. Jakse and T. L. T. Nguyen and A. Pasturel, JOURNAL OF PHYSICS-CONDENSED MATTER, 23, 404205 (2011). (DOI: 10.1088/0953-8984/23/40/404205) abstract

Reduction of phonon lifetimes and thermal conductivity of a carbon nanotube on amorphous silica, Zhun-Yong Ong and Eric Pop and Junichiro Shiomi, PHYSICAL REVIEW B, 84, 165418 (2011). (DOI: 10.1103/PhysRevB.84.165418) abstract

The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water, David T. Limmer and David Chandler, JOURNAL OF CHEMICAL PHYSICS, 135, 134503 (2011). (DOI: 10.1063/1.3643333) abstract

Mechanical properties of grafold: a demonstration of strengthened graphene, Yongping Zheng and Ning Wei and Zheyong Fan and Lanqing Xu and Zhigao Huang, NANOTECHNOLOGY, 22, 405701 (2011). (DOI: 10.1088/0957-4484/22/40/405701) abstract

Relation between Microstructure and Charge Transport in Polymers of Different Regioregularity, David P. McMahon and David L. Cheung and Ludwig Goris and Javier Dacuna and Alberto Salleo and Alessandro Troisi, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 19386-19393 (2011). (DOI: 10.1021/jp207026s) abstract

Stress evolution during the oxidation of silicon nanowires in the sub-10 nm diameter regime, Byung-Hyun Kim and Mauludi Ariesto Pamungkas and Mina Park and Gyubong Kim and Kwang-Ryeol Lee and Yong-Chae Chung, APPLIED PHYSICS LETTERS, 99, 143115 (2011). (DOI: 10.1063/1.3643038) abstract

Thermal Conductivity Calculation with the Molecular Dynamics Direct Method I: More Robust Simulations of Solid Materials, P. C. Howell, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8, 2129-2143 (2011). (DOI: 10.1166/jctn.2011.1935) abstract

Thermal Conductivity Calculation with the Molecular Dynamics Direct Method II: Improving the Computational Efficiency, P. C. Howell, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8, 2144-2154 (2011). (DOI: 10.1166/jctn.2011.1936) abstract

Application of a Continuum Mean Field Approximation to Fullerenes in Lipid Bilayers, R. J. K. Udayana Ranatunga and Steven O. Nielsen, CURRENT NANOSCIENCE, 7, 667-673 (2011). abstract

Interactions of End-functionalized Nanotubes with Lipid Vesicles: Spontaneous Insertion and Nanotube Self-Organization, Meenakshi Dutt and Michael J. Nayhouse and Olga Kuksenok and Steven R. Little and Anna C. Balazs, CURRENT NANOSCIENCE, 7, 699-715 (2011). abstract

Atomistic Exploration of Deformation Properties of Copper Nanowires with Pre-Existing Defects, H. F. Zhan and Y. T. Gu, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 80, 23-56 (2011). abstract

Parallel Molecular Dynamics with Irregular Domain Decomposition, Mauro Bisson and Massimo Bernaschi and Simone Melchionna, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 10, 1071-1088 (2011). (DOI: 10.4208/cicp.140810.021210a) abstract

Thermal conductivity of periodic array of intermolecular junctions of silicon nanowires, Xueming Yang and Albert C. To and Mesut Kirca, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 44, 141-145 (2011). (DOI: 10.1016/j.physe.2011.08.003) abstract

Understanding properties of copoly(arylene ether nitrile)s high- performance polymer electrolyte membranes for fuel cells from molecular dynamics simulations, Takahiro Ohkubo and Yasuhiko Iwadate and Yu Seung Kim and Neil Henson and Yoong-Kee Choe, THEORETICAL CHEMISTRY ACCOUNTS, 130, 555-561 (2011). (DOI: 10.1007/s00214-011-1056-z) abstract

Heat conduction in graphene flakes with inhomogeneous mass interface, Jigger Cheh and Hong Zhao, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, P10031 (2011). (DOI: 10.1088/1742-5468/2011/10/P10031) abstract

Superductile, Wavy Silica Nanostructures Inspired by Diatom Algae, Andre P. Garcia and Nicola Pugno and Markus J. Buehler, ADVANCED ENGINEERING MATERIALS, 13, B405-B414 (2011). (DOI: 10.1002/adem.201080113) abstract

Quantifying Density Fluctuations in Volumes of All Shapes and Sizes Using Indirect Umbrella Sampling, Amish J. Patel and Patrick Varilly and David Chandler and Shekhar Garde, JOURNAL OF STATISTICAL PHYSICS, 145, 265-275 (2011). (DOI: 10.1007/s10955-011-0269-9) abstract

The Rise and Fall of Anomalies in Tetrahedral Liquids, Waldemar Hujo and B. Shadrack Jabes and Varun K. Rana and Charusita Chakravarty and Valeria Molinero, JOURNAL OF STATISTICAL PHYSICS, 145, 293-312 (2011). (DOI: 10.1007/s10955-011-0293-9) abstract

Insights into Ligand-Protein Binding from Local Mechanical Response, Jagdish Suresh Patel and Davide Branduardi and Matteo Masetti and Walter Rocchia and Andrea Cavalli, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 3368-3378 (2011). (DOI: 10.1021/ct200324j) abstract

Size and temperature dependent stability and phase transformation in single-crystal zirconium nanowire, Vijay Kumar Sutrakar and D. Roy Mahapatra, JOURNAL OF NANOPARTICLE RESEARCH, 13, 5335-5346 (2011). (DOI: 10.1007/s11051-011-0519-4) abstract

Electrical Transport Properties of Oligothiophene-Based Molecular Films Studied by Current Sensing Atomic Force Microscopy, Bas L. M. Hendriksen and Florent Martin and Yabing Qi and Clayton Mauldin and Nenad Vukmirovic and JunFeng Ren and Herbert Wormeester and Allard J. Katan and Virginia Altoe and Shaul Aloni and Jean M. J. Frechet and Lin- Wang Wang and Miguel Salmeron, NANO LETTERS, 11, 4107-4112 (2011). (DOI: 10.1021/nl202720y) abstract

Structure, stability and mechanical properties of internal interfaces in Cu64Zr36 nanoglasses studied by MD simulations, Yvonne Ritter and Daniel Sopu and Herbert Gleiter and Karsten Albe, ACTA MATERIALIA, 59, 6588-6593 (2011). (DOI: 10.1016/j.actamat.2011.07.013) abstract

Reversible phase transformation in graphene nano-ribbons: Lattice shearing based mechanism, F. Ma and Y. J. Sun and D. Y. Ma and K. W. Xu and Paul K. Chu, ACTA MATERIALIA, 59, 6783-6789 (2011). (DOI: 10.1016/j.actamat.2011.07.036) abstract

Deformation mechanisms, length scales and optimizing the mechanical properties of nanotwinned metals, Z. X. Wu and Y. W. Zhang and D. J. Srolovitz, ACTA MATERIALIA, 59, 6890-6900 (2011). (DOI: 10.1016/j.actamat.2011.07.038) abstract

Comparison of atomistic and elasticity approaches for carbon diffusion near line defects in alpha-iron, R. G. A. Veiga and M. Perez and C. S. Becquart and E. Clouet and C. Domain, ACTA MATERIALIA, 59, 6963-6974 (2011). (DOI: 10.1016/j.actamat.2011.07.048) abstract

Thermal annealing of shear bands in deformed metallic glasses: Recovery mechanisms in Cu64Zr36 studied by molecular dynamics simulations, Yvonne Ritter and Karsten Albe, ACTA MATERIALIA, 59, 7082-7094 (2011). (DOI: 10.1016/j.actamat.2011.07.063) abstract

Effect of Temperature on Water Molecules in a Model Epoxy Molding Compound: Molecular Dynamics Simulation Approach, Seung Geol Lee and Ji Il Choi and Wonsang Koh and Seung Soon Jang and Jongman Kim and Gene Kim, IEEE TRANSACTIONS ON COMPONENTS PACKAGING AND MANUFACTURING TECHNOLOGY, 1, 1533-1542 (2011). (DOI: 10.1109/TCPMT.2011.2160343) abstract

Curvature-dependent surface energy and implications for nanostructures, P. Chhapadia and P. Mohammadi and P. Sharma, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 59, 2103-2115 (2011). (DOI: 10.1016/j.jmps.2011.06.007) abstract

Deformation of silicon nanowires studied by molecular dynamics simulations, Julien Guenole and Julien Godet and Sandrine Brochard, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, 074003 (2011). (DOI: 10.1088/0965-0393/19/7/074003) abstract

Reaching theoretical strengths in nanocrystalline Cu by grain boundary doping, N. Q. Vo and J. Schaefer and R. S. Averback and K. Albe and Y. Ashkenazy and P. Bellon, SCRIPTA MATERIALIA, 65, 660-663 (2011). (DOI: 10.1016/j.scriptamat.2011.06.048) abstract

Phonon dispersion measured directly from molecular dynamics simulations, Ling Ti Kong, COMPUTER PHYSICS COMMUNICATIONS, 182, 2201-2207 (2011). (DOI: 10.1016/j.cpc.2011.04.019) abstract

Energetics and diffusional properties of He in BCC Mo: An empirical potential for molecular dynamics simulations, Yongfeng Zhang and Paul C. Millett and Michael Tonks, COMPUTATIONAL MATERIALS SCIENCE, 50, 3224-3229 (2011). (DOI: 10.1016/j.commatsci.2011.06.005) abstract

Molecular dynamics study of the thermal conductivity of amorphous nanoporous silica, Thomas Coquil and Jin Fang and Laurent Pilon, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 54, 4540-4548 (2011). (DOI: 10.1016/j.ijheatmasstransfer.2011.06.024) abstract

Effect of Cutoff Radius on the Surface Tension of Nanoscale Bubbles, Ian A. Cosden and Jennifer R. Lukes, JOURNAL OF HEAT TRANSFER- TRANSACTIONS OF THE ASME, 133, 101501 (2011). (DOI: 10.1115/1.4004167) abstract

Strain enhanced defect reactivity at grain boundaries in polycrystalline graphene, Bin Wang and Yevgeniy Puzyrev and Sokrates T. Pantelides, CARBON, 49, 3983-3988 (2011). (DOI: 10.1016/j.carbon.2011.05.038) abstract

The Influence of Molecular Adsorption on Elongating Gold Nanowires, William R. French and Christopher R. Iacovella and Peter T. Cummings, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 18422-18433 (2011). (DOI: 10.1021/jp203837r) abstract

Aggregation of polymer-grafted nanoparticles in good solvents: A hierarchical modeling method, Lisheng Cheng and Dapeng Cao, JOURNAL OF CHEMICAL PHYSICS, 135, 124703 (2011). (DOI: 10.1063/1.3638176) abstract

A molecular dynamics investigation of the structural and dynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide, Hongjun Liu and Edward Maginn, JOURNAL OF CHEMICAL PHYSICS, 135, 124507 (2011). (DOI: 10.1063/1.3643124) abstract

Liquid water can slip on a hydrophilic surface, Tuan Anh Ho and Dimitrios V. Papavassiliou and Lloyd L. Lee and Alberto Striolo, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 108, 16170-16175 (2011). (DOI: 10.1073/pnas.1105189108) abstract

Structure of solvent-free grafted nanoparticles: Molecular dynamics and density-functional theory, Alexandros Chremos and Athanassios Z. Panagiotopoulos and Hsiu-Yu Yu and Donald L. Koch, JOURNAL OF CHEMICAL PHYSICS, 135, 114901 (2011). (DOI: 10.1063/1.3638179) abstract

Scaling laws for thermal conductivity of crystalline nanoporous silicon based on molecular dynamics simulations, Jin Fang and Laurent Pilon, JOURNAL OF APPLIED PHYSICS, 110, 064305 (2011). (DOI: 10.1063/1.3638054) abstract

Single mode phonon energy transmission in functionalized carbon nanotubes, Jonghoon Lee and Vikas Varshney and Ajit K. Roy and Barry L. Farmer, JOURNAL OF CHEMICAL PHYSICS, 135, 104109 (2011). (DOI: 10.1063/1.3633514) abstract

First-principle approach to rescale the dynamics of simulated coarse- grained macromolecular liquids, I. Lyubimov and M. G. Guenza, PHYSICAL REVIEW E, 84, 031801 (2011). (DOI: 10.1103/PhysRevE.84.031801) abstract

Molecular Simulations of PIM-1-like Polymers of Intrinsic Microporosity, Gregory S. Larsen and Ping Lin and Kyle E. Hart and Coray M. Colina, MACROMOLECULES, 44, 6944-6951 (2011). (DOI: 10.1021/ma200345v) abstract

Starlike Polymer Brushes, Holger Merlitz and Chen-Xu Wu and Jens-Uwe Sommer, MACROMOLECULES, 44, 7043-7049 (2011). (DOI: 10.1021/ma201363u) abstract

Nonlinear thermal transport and negative differential thermal conductance in graphene nanoribbons, Jiuning Hu and Yan Wang and Ajit Vallabhaneni and Xiulin Ruan and Yong P. Chen, APPLIED PHYSICS LETTERS, 99, 113101 (2011). (DOI: 10.1063/1.3630026) abstract

Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials, Bryce Devine and Tzu-Ray Shan and Yu-Ting Cheng and Alan J. H. McGaughey and Minyoung Lee and Simon R. Phillpot and Susan B. Sinnott, PHYSICAL REVIEW B, 84, 125308 (2011). (DOI: 10.1103/PhysRevB.84.125308) abstract

Origin of splitting of the second peak in the pair-distribution function for metallic glasses, S. P. Pan and J. Y. Qin and W. M. Wang and T. K. Gu, PHYSICAL REVIEW B, 84, 092201 (2011). (DOI: 10.1103/PhysRevB.84.092201) abstract

Impact of medium-range order on the glass transition in liquid Ni-Si alloys, Y. J. Lu and P. Entel, PHYSICAL REVIEW B, 84, 104203 (2011). (DOI: 10.1103/PhysRevB.84.104203) abstract

Radiation-induced damage and evolution of defects in Mo, Sergey V. Starikov and Zeke Insepov and Jeffrey Rest and Alexey Yu. Kuksin and Genri E. Norman and Vladimir V. Stegailov and Alexey V. Yanilkin, PHYSICAL REVIEW B, 84, 104109 (2011). (DOI: 10.1103/PhysRevB.84.104109) abstract

Nanoscale Organization in Aqueous Dicationic Ionic Liquid Solutions, B. L. Bhargava and Michael L. Klein, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 10439-10446 (2011). (DOI: 10.1021/jp204413n) abstract

Molecular Dynamics Simulations of Carbon Dioxide and Water at an Ionic Liquid Interface, Marcos E. Perez-Blanco and Edward J. Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 10488-10499 (2011). (DOI: 10.1021/jp203838j) abstract

Novel numerical method for calculating the pressure tensor in spherical coordinates for molecular systems, Takenobu Nakamura and Wataru Shinoda and Tamio Ikeshoji, JOURNAL OF CHEMICAL PHYSICS, 135, 094106 (2011). (DOI: 10.1063/1.3626410) abstract

Interaction between Brush Layers of Bottle-Brush Polyelectrolytes: Molecular Dynamics Simulations, Daniel Russano and Jan-Michael Y. Carrillo and Andrey V. Dobrynin, LANGMUIR, 27, 11044-11051 (2011). (DOI: 10.1021/la2018067) abstract

Self-organizing bioinspired oligothiophene-oligopeptide hybrids, Alexey K. Shaytan and Eva-Kathrin Schillinger and Elena Mena-Osteritz and Sylvia Schmid and Pavel G. Khalatur and Peter Baeuerle and Alexei R. Khokhlov, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 2, 525-544 (2011). (DOI: 10.3762/bjnano.2.57) abstract

Molecular dynamics simulations of the scratch test on linear amorphous polymer surfaces: A study of the local friction coefficient, M. Solar and H. Meyer and C. Gauthier and O. Benzerara and R. Schirrer and J. Baschnagel, WEAR, 271, 2751-2758 (2011). (DOI: 10.1016/j.wear.2011.05.026) abstract

Melting temperature of tungsten from two ab initio approaches, L. G. Wang and A. van de Walle and D. Alfe, PHYSICAL REVIEW B, 84, 092102 (2011). (DOI: 10.1103/PhysRevB.84.092102) abstract

Step driven competitive epitaxial and self-limited growth of graphene on copper surface, Lili Fan and Zhen Li and Zhiping Xu and Kunlin Wang and Jinquan Wei and Xiao Li and Jie Zou and Dehai Wu and Hongwei Zhu, AIP ADVANCES, 1, 032145 (2011). (DOI: 10.1063/1.3631775) abstract

Melting of iron at the Earth's core conditions by molecular dynamics simulation, Y. N. Wu and D. M. Wang and Y. S. Huang, AIP ADVANCES, 1, 032122 (2011). (DOI: 10.1063/1.3624736) abstract

The Role of Interface Structure in Spallation of a Layered Nanocomposite, Niraj Gupta and M. I. Baskes and S. G. Srinivasan, JOM, 63, 74-77 (2011). abstract

Molecular Dynamics Simulation of Defect Substructure Evolution and Mechanisms of Plastic Deformation in Aluminium Nanocrystals, Yu G. Gordienko, METALLOFIZIKA I NOVEISHIE TEKHNOLOGII, 33, 1217-1247 (2011). abstract

PERFORMANCE IMPLICATIONS OF NONUNIFORM DEVICE TOPOLOGIES IN SCALABLE HETEROGENEOUS ARCHITECTURES, Jeremy S. Meredith and Philip C. Roth and Kyle L. Spafford and Jeffrey S. Vetter, IEEE MICRO, 31, 66-75 (2011). abstract

Thermal transport across Twin Grain Boundaries in Polycrystalline Graphene from Nonequilibrium Molecular Dynamics Simulations, Akbar Bagri and Sang-Pil Kim and Rodney S. Ruoff and Vivek B. Shenoy, NANO LETTERS, 11, 3917-3921 (2011). (DOI: 10.1021/nl202118d) abstract

Simulating interaction of two symmetric grain boundaries under shear strain conditions, A. I. Dmitriev and A. Yu. Nikonov, TECHNICAL PHYSICS LETTERS, 37, 884-887 (2011). (DOI: 10.1134/S1063785011090185) abstract

Self-Assembling Nanofibers from Thiophene - Peptide Diblock Oligomers: A Combined Experimental and Computer Simulations Study, Alexey K. Shaytan and Eva-Kathrin Schillinger and Pavel G. Khalatur and Elena Mena-Osteritz and Jens Hentschel and Hans G. Boerner and Peter Baeuerle and Alexei R. Khokhlov, ACS NANO, 5, 6894-6909 (2011). (DOI: 10.1021/nn2011943) abstract

Controlling the Velocity of Jumping Nanodroplets Via Their Initial Shape and Temperature, Miguel Fuentes-Cabrera and Bradley H. Rhodes and Michael I. Baskes and Humberto Terrones and Jason D. Fowlkes and Michael L. Simpson and Philip D. Rack, ACS NANO, 5, 7130-7136 (2011). (DOI: 10.1021/nn2018254) abstract

Reactive molecular dynamics simulation of early stage of dry oxidation of Si (100) surface, Mauludi Ariesto Pamungkas and Minwoong Joe and Byung-Hyun Kim and Kwang-Ryeol Lee, JOURNAL OF APPLIED PHYSICS, 110, 053513 (2011). (DOI: 10.1063/1.3632968) abstract

Atomistic insights into dislocation-based mechanisms of void growth and coalescence, Changwen Mi and Daniel A. Buttry and Pradeep Sharma and Demitris A. Kouris, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 59, 1858-1871 (2011). (DOI: 10.1016/j.jmps.2011.05.008) abstract

A conceptual thermal actuation system driven by interface tension of nanofluids, Baoxing Xu and Yu Qiao and Taehyo Park and Moonho Tak and Qulan Zhou and Xi Chen, ENERGY & ENVIRONMENTAL SCIENCE, 4, 3632-3639 (2011). (DOI: 10.1039/c1ee01405f) abstract

Acidities of confined water in interlayer space of clay minerals, Xiandong Liu and Xiancai Lu and Rucheng Wang and Evert Jan Meijer and Huiqun Zhou, GEOCHIMICA ET COSMOCHIMICA ACTA, 75, 4978-4986 (2011). (DOI: 10.1016/j.gca.2011.06.011) abstract

A constitutive model with microstructure evolution for flow of rate- independent granular materials, Jin Sun and Sankaran Sundaresan, JOURNAL OF FLUID MECHANICS, 682, 590-616 (2011). (DOI: 10.1017/jfm.2011.251) abstract

Molten salt eutectics from atomistic simulations, Saivenkataraman Jayaraman and Aidan P. Thompson and O. Anatole von Lilienfeld, PHYSICAL REVIEW E, 84, 030201 (2011). (DOI: 10.1103/PhysRevE.84.030201) abstract

Structural Transitions of Solvent-Free Oligomer-Grafted Nanoparticles, Alexandros Chremos and Athanassios Z. Panagiotopoulos, PHYSICAL REVIEW LETTERS, 107, 105503 (2011). (DOI: 10.1103/PhysRevLett.107.105503) abstract

Application of Carbon Nanotubes for Removing Organic Contaminants from Water, Xingmao Ma and Mesfin Tsige and Sheikh Uddin and Saikat Talapatra, MATERIALS EXPRESS, 1, 183-200 (2011). (DOI: 10.1166/mex.2011.1023) abstract

Effects of temperature and strain rate on fracture properties of amorphous silicon nitride, Ningbo Liao and Xi Tao and Miao Zhang and Wei Xue, JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, 22, 1346-1349 (2011). (DOI: 10.1007/s10854-011-0311-3) abstract

Friction, slip and structural inhomogeneity of the buried interface, Y. Dong and Q. Li and J. Wu and A. Martini, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, 065003 (2011). (DOI: 10.1088/0965-0393/19/6/065003) abstract

Thermodynamic properties of gold-water nanolayer mixtures using molecular dynamics, Gianluca Puliti and Samuel Paolucci and Mihir Sen, JOURNAL OF NANOPARTICLE RESEARCH, 13, 4277-4293 (2011). (DOI: 10.1007/s11051-011-0373-4) abstract

Molecular dynamics simulations of the relaxation processes in the condensed matter on GPUs, I. V. Morozov and A. M. Kazennov and R. G. Bystryi and G. E. Norman and V. V. Pisarev and V. V. Stegailov, COMPUTER PHYSICS COMMUNICATIONS, 182, 1974-1978 (2011). (DOI: 10.1016/j.cpc.2010.12.026) abstract

Automatic distributed workflow generation with GridMD library, I. V. Morozov and I. A. Valuev, COMPUTER PHYSICS COMMUNICATIONS, 182, 2052-2058 (2011). (DOI: 10.1016/j.cpc.2011.01.005) abstract

A molecular simulation of interactions between graphene nanosheets and supercritical CO2, Bin Wu and Xiaoning Yang, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 361, 1-8 (2011). (DOI: 10.1016/j.jcis.2011.05.021) abstract

Thermal conductivity reduction in core-shell nanowires, Ming Hu and Xiaoliang Zhang and Konstantinos P. Giapis and Dimos Poulikakos, PHYSICAL REVIEW B, 84, 085442 (2011). (DOI: 10.1103/PhysRevB.84.085442) abstract

General approach for preparing atomistically detailed model structures of amorphous polymers, Ketan S. Khare and Rajesh Khare, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 242 (2011). abstract

Improved Classical United-Atom Force Field for Imidazolium-Based Ionic Liquids: Tetrafluoroborate, Hexafluorophosphate, Methylsulfate, Trifluoromethylsulfonate, Acetate, Trifluoroacetate, and Bis(trifluoromethylsulfonyl)amide, Xiujuan Zhong and Zhiping Liu and Dapeng Cao, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 10027-10040 (2011). (DOI: 10.1021/jp204148q) abstract

Pseudoelastic Deformation during Nanoscale Adhesive Contact Formation, Dan Mordehai and Eugen Rabkin and David J. Srolovitz, PHYSICAL REVIEW LETTERS, 107, 096101 (2011). (DOI: 10.1103/PhysRevLett.107.096101) abstract

Void formation in melt-grown silicon studied by molecular dynamics simulations: From grown-in faulted dislocation loops to vacancy clusters, Johan Pohl and Karsten Albe, APPLIED PHYSICS LETTERS, 99, 081910 (2011). (DOI: 10.1063/1.3630028) abstract

Order parameters for the multistep crystallization of clathrate hydrates, Liam C. Jacobson and Masakazu Matsumoto and Valeria Molinero, JOURNAL OF CHEMICAL PHYSICS, 135, 074501 (2011). (DOI: 10.1063/1.3613667) abstract

An enthalpy landscape view of homogeneous melting in crystals, Alex M. Nieves and Talid Sinno, JOURNAL OF CHEMICAL PHYSICS, 135, 074504 (2011). (DOI: 10.1063/1.3624656) abstract

Determining factors of thermoelectric properties of semiconductor nanowires, Denis O. Demchenko and Peter D. Heinz and Byounghak Lee, NANOSCALE RESEARCH LETTERS, 6, 502 (2011). (DOI: 10.1186/1556-276X-6-502) abstract

Effects of epitaxial strain on the melting of supported nickel nanoparticles, D. Schebarchov and S. C. Hendy, PHYSICAL REVIEW B, 84, 085407 (2011). (DOI: 10.1103/PhysRevB.84.085407) abstract

Hydrodynamics in Clay Nanopores, Alexandru Botan and Benjamin Rotenberg and Virginie Marry and Pierre Turq and Benoit Noetinger, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 16109-16115 (2011). (DOI: 10.1021/jp204772c) abstract

Capture of Volatile Iodine, a Gaseous Fission Product, by Zeolitic Imidazolate Framework-8, Dorina F. Sava and Mark A. Rodriguez and Karena W. Chapman and Peter J. Chupas and Jeffery A. Greathouse and Paul S. Crozier and Tina M. Nenoff, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 12398-12401 (2011). (DOI: 10.1021/ja204757x) abstract

A practical integral equation for the structure and thermodynamics of hard sphere Coulomb fluids, Jos W. Zwanikken and Prateek K. Jha and Monica Olvera de la Cruz, JOURNAL OF CHEMICAL PHYSICS, 135, 064106 (2011). (DOI: 10.1063/1.3624809) abstract

Effect of substrate modes on thermal transport in supported graphene, Zhun-Yong Ong and Eric Pop, PHYSICAL REVIEW B, 84, 075471 (2011). (DOI: 10.1103/PhysRevB.84.075471) abstract

Molecular dynamics study of nanoparticle stability at liquid interfaces: Effect of nanoparticle-solvent interaction and capillary waves, David L. Cheung, JOURNAL OF CHEMICAL PHYSICS, 135, 054704 (2011). (DOI: 10.1063/1.3618553) abstract

Diffusive molecular dynamics and its application to nanoindentation and sintering, Ju Li and Sanket Sarkar and William T. Cox and Thomas J. Lenosky and Erik Bitzek and Yunzhi Wang, PHYSICAL REVIEW B, 84, 054103 (2011). (DOI: 10.1103/PhysRevB.84.054103) abstract

Fluctuation-Induced Tunneling Conductivity in Nanoporous TiO2 Thin Films, Steven J. Konezny and Christiaan Richter and Robert C. Snoeberger III and Alexander R. Parent and Gary W. Brudvig and Charles A. Schmuttenmaer and Victor S. Batista, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 1931-1936 (2011). (DOI: 10.1021/jz200853v) abstract

A Novel Method to Improve Crystallinity of Supported Nanoparticles Using Low Melting Point Metals, Yan Liu and Zhenping Zhu and Guangyi Liu and Zhenghe Xu and Steven M. Kuznicki and Hao Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 14591-14597 (2011). (DOI: 10.1021/jp203155z) abstract

Structure and Dynamics of Neat and CO2-Reacted Ionic Liquid Tetrabutylphosphonium 2-Cyanopyrrolide, Hao Wu and Jindal K. Shah and Craig M. Tenney and Thomas W. Rosch and Edward J. Maginn, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 50, 8983-8993 (2011). (DOI: 10.1021/ie200518f) abstract

The stress response in confined arrays of frictional and frictionless particles, Abdullah Cakir and Leonardo E. Silbert, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, P08005 (2011). (DOI: 10.1088/1742-5468/2011/08/P08005) abstract

Viscous damping of nanobeam resonators: Humidity, thermal noise, and a paddling effect, Chao Chen and Ming Ma and Jefferson Zhe Liu and Quanshui Zheng and Zhiping Xu, JOURNAL OF APPLIED PHYSICS, 110, 034320 (2011). (DOI: 10.1063/1.3619854) abstract

Molecular dynamics simulations for the prediction of thermal conductivity of bulk silicon and silicon nanowires: Influence of interatomic potentials and boundary conditions, Carolina Abs da Cruz and Konstantinos Termentzidis and Patrice Chantrenne and Xavier Kleber, JOURNAL OF APPLIED PHYSICS, 110, 034309 (2011). (DOI: 10.1063/1.3615826) abstract

Thermal transport in graphene-based nanocomposite, Lin Hu and Tapan Desai and Pawel Keblinski, JOURNAL OF APPLIED PHYSICS, 110, 033517 (2011). (DOI: 10.1063/1.3610386) abstract

Observation of nonclassical scaling laws in the quality factors of cantilevered carbon nanotube resonators, Ajit K. Vallabhaneni and Jeffrey F. Rhoads and Jayathi Y. Murthy and Xiulin Ruan, JOURNAL OF APPLIED PHYSICS, 110, 034312 (2011). (DOI: 10.1063/1.3611396) abstract

Interface thermal resistance and thermal rectification in hybrid graphene-graphane nanoribbons: A nonequilibrium molecular dynamics study, A. Rajabpour and S. M. Vaez Allaei and F. Kowsary, APPLIED PHYSICS LETTERS, 99, 051917 (2011). (DOI: 10.1063/1.3622480) abstract

Size effect in compression of single-crystal gold microparticles, Dan Mordehai and Seok-Woo Lee and Bjoern Backes and David J. Srolovitz and William D. Nix and Eugen Rabkin, ACTA MATERIALIA, 59, 5202-5215 (2011). (DOI: 10.1016/j.actamat.2011.04.057) abstract

Dynamics of polymers across an interface, F. Pierce and D. Perahia and G. S. Grest, EPL, 95, 46001 (2011). (DOI: 10.1209/0295-5075/95/46001) abstract

Laser ablation of gold: Experiment and atomistic simulation, S. V. Starikov and V. V. Stegailov and G. E. Norman and V. E. Fortov and M. Ishino and M. Tanaka and N. Hasegawa and M. Nishikino and T. Ohba and T. Kaihori and E. Ochi and T. Imazono and T. Kavachi and S. Tamotsu and T. A. Pikuz and I. Yu. Skobelev and A. Ya. Faenov, JETP LETTERS, 93, 642-647 (2011). (DOI: 10.1134/S0021364011110129) abstract

A nanoscale numerical model of calcium silicate hydrate, P. C. Fonseca and H. M. Jennings and J. E. Andrade, MECHANICS OF MATERIALS, 43, 408-419 (2011). (DOI: 10.1016/j.mechmat.2011.05.004) abstract

Formation of fibrillar aggregates in concentrated solutions of rigid- chain amphiphilic macromolecules with fixed torsion and bend angles, M. K. Glagolev and V. V. Vasilevskaya and A. R. Khokhlov, POLYMER SCIENCE SERIES A, 53, 733-743 (2011). (DOI: 10.1134/S0965545X11080037) abstract

Interatomic potentials for Zirconium Diboride and Hafnium Diboride, Murray S. Daw and John W. Lawson and Charles W. Bauschlicher Jr., COMPUTATIONAL MATERIALS SCIENCE, 50, 2828-2835 (2011). (DOI: 10.1016/j.commatsci.2011.04.038) abstract

Atomistic simulations on the mechanical properties of a silicon nanofilm covered with graphene, Yuhang Jing and N. R. Aluru, COMPUTATIONAL MATERIALS SCIENCE, 50, 3063-3066 (2011). (DOI: 10.1016/j.commatsci.2011.05.029) abstract

On the wear mechanism of thin nickel film during AFM-based scratching process using molecular dynamics, Hanif Muhammad Khan and Sung-Gaun Kim, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 25, 2111-2120 (2011). (DOI: 10.1007/s12206-011-0606-6) abstract

Homogeneous nucleation of dislocations, G. E. Norman and A. V. Yanilkin, PHYSICS OF THE SOLID STATE, 53, 1614-1619 (2011). (DOI: 10.1134/S1063783411080221) abstract

NANOSCALE VIEW OF SHOCK WAVE PROPAGATION IN SINGLE CRYSTAL FE,W, AND TA FOR NUCLEAR FUSION TECHNOLOGY, Santiago Cuesta-Lopez and J. M. Perlado, FUSION SCIENCE AND TECHNOLOGY, 60, 590-594 (2011). abstract

Modelling proteins: Conformational sampling and reconstruction of folding kinetics, Konstantin Klenin and Birgit Strode and David J. Wales and Wolfgang Wenzel, BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS, 1814, 977-1000 (2011). (DOI: 10.1016/j.bbapap.2010.09.006) abstract

Dynamical simulations of radiation damage induced by 10 keV energetic recoils in UO2, X. F. Tian and T. Gao and Chongsheng Long and JiuKai Li and Gang Jiang and Hongxing Xiao, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 269, 1771-1776 (2011). (DOI: 10.1016/j.nimb.2011.04.115) abstract

A molecular model for carbon black primary particles with internal nanoporosity, Shuai Ban and Koroush Malek and Cheng Huang and Zhongsheng Liu, CARBON, 49, 3362-3370 (2011). (DOI: 10.1016/j.carbon.2011.04.044) abstract

Calculation of the substitutional fraction of ion-implanted He in an alpha-Fe target, Paul Erhart and Jaime Marian, JOURNAL OF NUCLEAR MATERIALS, 414, 426-430 (2011). (DOI: 10.1016/j.jnucmat.2011.05.017) abstract

Functionality of conventional brake friction materials - Perceptions from findings observed at different length scales, W. Oesterle and A. I. Dmitriev, WEAR, 271, 2198-2207 (2011). (DOI: 10.1016/j.wear.2010.11.035) abstract

Viscosity of Liquid Perfluoroalkanes and Perfluoroalkylalkane Surfactants, Pedro Morgado and Carlos M. C. Laginhas and J. Ben Lewis and Clare McCabe and Luis F. G. Martins and Eduardo J. M. Filipe, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 9130-9139 (2011). (DOI: 10.1021/jp201364k) abstract

Polyelectrolytes in Salt Solutions: Molecular Dynamics Simulations, Jan-Michael Y. Carrillo and Andrey V. Dobrynin, MACROMOLECULES, 44, 5798-5816 (2011). (DOI: 10.1021/ma2007943) abstract

Crystallization of amorphous silicon induced by mechanical shear deformations, Ali Kerrache and Normand Mousseau and Laurent J. Lewis, PHYSICAL REVIEW B, 84, 014110 (2011). (DOI: 10.1103/PhysRevB.84.014110) abstract

Ultrafast nano-oscillators based on interlayer-bridged carbon nanoscrolls, Zhao Zhang and Teng Li, NANOSCALE RESEARCH LETTERS, 6, 470 (2011). (DOI: 10.1186/1556-276X-6-470) abstract

Mechanical and thermal transport properties of graphene with defects, Feng Hao and Daining Fang and Zhiping Xu, APPLIED PHYSICS LETTERS, 99, 041901 (2011). (DOI: 10.1063/1.3615290) abstract

Anisotropic size effect in strength in coherent nanowires with tilted twins, Yujie Wei, PHYSICAL REVIEW B, 84, 014107 (2011). (DOI: 10.1103/PhysRevB.84.014107) abstract

Entropy and the driving force for the filling of carbon nanotubes with water, Tod A. Pascal and William A. Goddard and Yousung Jung, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 108, 11794-11798 (2011). (DOI: 10.1073/pnas.1108073108) abstract

Atomistic predictions of dislocation nucleation with transition state theory, L. D. Nguyen and K. L. Baker and D. H. Warner, PHYSICAL REVIEW B, 84, 024118 (2011). (DOI: 10.1103/PhysRevB.84.024118) abstract

A molecular dynamics simulation study of the crystal-melt interfacial free energy and its anisotropy in the Cu-Ag-Au ternary system, A. A. Potter and J. J. Hoyt, JOURNAL OF CRYSTAL GROWTH, 327, 227-232 (2011). (DOI: 10.1016/j.jcrysgro.2011.05.015) abstract

Why is Understanding Glassy Polymer Mechanics So Difficult?, Robert S. Hoy, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 49, 979-984 (2011). (DOI: 10.1002/polb.22276) abstract

Time-dependent density functional study of field emission from nanotubes composed of C, BN, SiC, Si, and GaN, Joseph A. Driscoll and Sergiy Bubin and William R. French and Kalman Varga, NANOTECHNOLOGY, 22, 285702 (2011). (DOI: 10.1088/0957-4484/22/28/285702) abstract

Molecular conformational stability in cyclotrimethylene trinitramine crystals, N. Mathew and R. C. Picu, JOURNAL OF CHEMICAL PHYSICS, 135, 024510 (2011). (DOI: 10.1063/1.3609769) abstract

Molecular simulation of bundle-like crystal nucleation from n-eicosane melts, Peng Yi and Gregory C. Rutledge, JOURNAL OF CHEMICAL PHYSICS, 135, 024903 (2011). (DOI: 10.1063/1.3608056) abstract

Molecular dynamics simulations of nanometric metallic multilayers: Reactivity of the Ni-Al system, Florence Baras and Olivier Politano, PHYSICAL REVIEW B, 84, 024113 (2011). (DOI: 10.1103/PhysRevB.84.024113) abstract

Heat conduction across a solid-solid interface: Understanding nanoscale interfacial effects on thermal resistance, Ganesh Balasubramanian and Ishwar K. Puri, APPLIED PHYSICS LETTERS, 99, 013116 (2011). (DOI: 10.1063/1.3607477) abstract

Composition mapping in InGaN by scanning transmission electron microscopy, Andreas Rosenauer and Thorsten Mehrtens and Knut Mueller and Katharina Gries and Marco Schowalter and Parlapalli Venkata Satyam and Stephanie Bley and Christian Tessarek and Detlef Hommel and Katrin Sebald and Moritz Seyfried and Juergen Gutowski and Adrian Avramescu and Karl Engl and Stephan Lutgen, ULTRAMICROSCOPY, 111, 1316-1327 (2011). (DOI: 10.1016/j.ultramic.2011.04.009) abstract

Effect of temperature on structure and water transport of hydrated sulfonated poly(ether ether ketone): A molecular dynamics simulation approach, Giuseppe F. Brunello and William R. Mateker and Seung Geol Lee and Ji Il Choi and Seung Soon Jang, JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY, 3, 043111 (2011). (DOI: 10.1063/1.3608912) abstract

Novel approaches to multiscale modelling in materials science, J. A. Elliott, INTERNATIONAL MATERIALS REVIEWS, 56, 207-225 (2011). (DOI: 10.1179/1743280410Y.0000000002) abstract

Effect of Cu and Ag solute segregation on beta Sn grain boundary diffusivity, Michael S. Sellers and Andrew J. Schultz and Cemal Basaran and David A. Kofke, JOURNAL OF APPLIED PHYSICS, 110, 013528 (2011). (DOI: 10.1063/1.3606421) abstract

The effects of vacancy defects and nitrogen doping on the thermal conductivity of armchair (10,10) single-wall carbon nanotubes, Shih-Kai Chien and Yue-Tzu Yang and Cha'o-Kuang Chen, SOLID STATE COMMUNICATIONS, 151, 1004-1008 (2011). (DOI: 10.1016/j.ssc.2011.04.025) abstract

Quantification of Computational Uncertainty for Molecular and Continuum Methods in Thermo-Fluid Sciences, Dimitris Drikakis and Nikolaos Asproulis, APPLIED MECHANICS REVIEWS, 64, 040801 (2011). (DOI: 10.1115/1.4006213) abstract

The minimal nanowire: Mechanical properties of carbyne, A. K. Nair and S. W. Cranford and M. J. Buehler, EPL, 95, 16002 (2011). (DOI: 10.1209/0295-5075/95/16002) abstract

Twisted and coiled ultralong multilayer graphene ribbons, Steven Cranford and Markus J. Buehler, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, 054003 (2011). (DOI: 10.1088/0965-0393/19/5/054003) abstract

Liquid-liquid critical point in supercooled silicon, Vishwas V. Vasisht and Shibu Saw and Srikanth Sastry, NATURE PHYSICS, 7, 549-553 (2011). (DOI: 10.1038/NPHYS1993) abstract

Structural solution using molecular dynamics: Fundamentals and a case study of epoxy-silica interface, Oral Bueyuekoeztuerk and Markus J. Buehler and Denvid Lau and Chakrapan Tuakta, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 48, 2131-2140 (2011). (DOI: 10.1016/j.ijsolstr.2011.03.018) abstract

A Monte-Carlo study of the phonon transport in nanowire-embedded composites, Mei-Jiau Huang and Ting-Yu Kang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 50, 1156-1163 (2011). (DOI: 10.1016/j.ijthermalsci.2011.02.011) abstract

Phase Transitions of Water in Graphite and Mica Pores, Rajat Srivastava and Hugh Docherty and Jayant K. Singh and Peter T. Cummings, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 12448-12457 (2011). (DOI: 10.1021/jp2003563) abstract

Conformational study of a single molecule of poly para phenylene ethynylenes in dilute solutions, Sabina Maskey and Flint Pierce and Dvora Perahia and Gary S. Grest, JOURNAL OF CHEMICAL PHYSICS, 134, 244906 (2011). (DOI: 10.1063/1.3604820) abstract

Terahertz spectrum and normal-mode relaxation in pentaerythritol tetranitrate: Effect of changes in bond-stretching force-field terms, Andrey Pereverzeva and Thomas D. Sewellb, JOURNAL OF CHEMICAL PHYSICS, 134, 244502 (2011). (DOI: 10.1063/1.3600756) abstract

Accuracy of existing atomic potentials for the CdTe semiconductor compound, D. K. Ward and X. W. Zhou and B. M. Wong and F. P. Doty and J. A. Zimmerman, JOURNAL OF CHEMICAL PHYSICS, 134, 244703 (2011). (DOI: 10.1063/1.3596746) abstract

Order and Phase Behavior of a Cylinder Forming Diblock Copolymers and Nano-Particles Mixture in Confinement: A Molecular Dynamics Study, Lenin S. Shagolsem and Jens-Uwe Sommer, MACROMOLECULAR THEORY AND SIMULATIONS, 20, 329-339 (2011). (DOI: 10.1002/mats.201000095) abstract

Determination of Binding Energy and Solubility Parameters for Functionalized Gold Nanoparticles by Molecular Dynamics Simulation, Brian J. Henz and Peter W. Chung and Jan W. Andzelm and Tanya L. Chantawansri and Joseph L. Lenhart and Frederick L. Beyer, LANGMUIR, 27, 7836-7842 (2011). (DOI: 10.1021/la2005024) abstract

Nanoparticle Dispersion and Aggregation in Polymer Nanocomposites: Insights from Molecular Dynamics Simulation, Jun Liu and Yangang Gao and Dapeng Cao and Liqun Zhang and Zhanhu Guo, LANGMUIR, 27, 7926-7933 (2011). (DOI: 10.1021/la201073m) abstract

Heat conduction across molecular junctions between nanoparticles, Samy Merabia and Jean-Louis Barrat and Laurent J. Lewis, JOURNAL OF CHEMICAL PHYSICS, 134, 234707 (2011). (DOI: 10.1063/1.3600667) abstract

Nanophase Segregation in Supercooled Aqueous Solutions and Their Glasses Driven by the Polyamorphism of Water, Ly Le and Valeria Molinero, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 5900-5907 (2011). (DOI: 10.1021/jp1102065) abstract

Quantifying the defect-dominated size effect of fracture strain in single crystalline ZnO nanowires, Mo-Rigen He and Pan Xiao and Jiong Zhao and Sheng Dai and Fujiu Ke and Jing Zhu, JOURNAL OF APPLIED PHYSICS, 109, 123504 (2011). (DOI: 10.1063/1.3594655) abstract

Evaporation of Lennard-Jones fluids, Shengfeng Cheng and Jeremy B. Lechman and Steven J. Plimpton and Gary S. Grest, JOURNAL OF CHEMICAL PHYSICS, 134, 224704 (2011). (DOI: 10.1063/1.3595260) abstract

Effect of sp(3)-hybridized defects on the oscillatory behavior of carbon nanotube oscillators, Taiyu Guo and Tony Weixi Ding and Qing- Xiang Pei and Yong-Wei Zhang, PHYSICS LETTERS A, 375, 2400-2404 (2011). (DOI: 10.1016/j.physleta.2011.05.003) abstract

Flowing damage in ion-implanted amorphous silicon, Jean-Christophe Pothier and Francois Schiettekatte and Laurent J. Lewis, PHYSICAL REVIEW B, 83, 235206 (2011). (DOI: 10.1103/PhysRevB.83.235206) abstract

Relationship between hardness and dislocation processes in a nanocrystalline metal at the atomic scale, Frederic Sansoz and Kevin D. Stevenson, PHYSICAL REVIEW B, 83, 224101 (2011). (DOI: 10.1103/PhysRevB.83.224101) abstract

Sintering Rate and Mechanism of TiO2 Nanoparticles by Molecular Dynamics, B. Buesser and A. J. Groehn and S. E. Pratsinis, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 11030-11035 (2011). (DOI: 10.1021/jp2032302) abstract

Packing of Soft Asymmetric Dumbbells, Andela Saric and Behnaz Bozorgui and Angelo Cacciuto, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 7182-7189 (2011). (DOI: 10.1021/jp107545w) abstract

Phonostat: Thermostatting phonons in molecular dynamics simulations, Rajamani Raghunathan and P. Alex Greaney and Jeffrey C. Grossman, JOURNAL OF CHEMICAL PHYSICS, 134, 214117 (2011). (DOI: 10.1063/1.3597605) abstract

Universal Stability and Temperature Dependent Phase Transformation in Group VIIIB-IB Transition Metal FCC Nanowires, Vijay Kumar Sutrakar and D. Roy Mahapatra, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 10394-10398 (2011). (DOI: 10.1021/jp2006815) abstract

Molecular Dynamics Simulations Using Graphics Processing Units, John A. Baker and Jonathan D. Hirst, MOLECULAR INFORMATICS, 30, 498-504 (2011). (DOI: 10.1002/minf.201100042) abstract

Multi-scale simulations of in-depth pyrolysis of charring ablative thermal protection material, Gary C. Cheng and Balaji Shankar Venkatachari and Ioana Cozmuta, COMPUTERS & FLUIDS, 45, 191-196 (2011). (DOI: 10.1016/j.compfluid.2010.10.023) abstract

Influence of dislocation density on the pop-in behavior and indentation size effect in CaF2 single crystals: Experiments and molecular dynamics simulations, M. A. Lodes and A. Hartmaier and M. Goeken and K. Durst, ACTA MATERIALIA, 59, 4264-4273 (2011). (DOI: 10.1016/j.actamat.2011.03.050) abstract

Effect of uniaxial loading on the structural anisotropy and the dynamics of atoms of Cu50Zr50 metallic glasses within the elastic regime studied by molecular dynamics simulation, Y. Zhang and N. Mattern and J. Eckert, ACTA MATERIALIA, 59, 4303-4313 (2011). (DOI: 10.1016/j.actamat.2011.03.054) abstract

Surface eigen-displacement and surface Poisson's ratios of solids, Tong-Yi Zhang and Hang Ren and Zhi-Jia Wang and Sheng Sun, ACTA MATERIALIA, 59, 4437-4447 (2011). (DOI: 10.1016/j.actamat.2011.03.067) abstract

Non-equilibrium grain boundary structure and inelastic deformation using atomistic simulations, Garritt J. Tucker and David L. McDowell, INTERNATIONAL JOURNAL OF PLASTICITY, 27, 841-857 (2011). (DOI: 10.1016/j.ijplas.2010.09.011) abstract

A Long-Range Electric Field Solver for Molecular Dynamics Based on Atomistic-to-Continuum Modeling, Jeremy A. Templeton and Reese E. Jones and Jonathan W. Lee and Jonathan A. Zimmerman and Bryan M. Wong, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 1736-1749 (2011). (DOI: 10.1021/ct100727g) abstract

Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model, Shao-Nung Huang and Tod A. Pascal and William A. Goddard III and Prabal K. Maiti and Shiang-Tai Lin, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 1893-1901 (2011). (DOI: 10.1021/ct200211b) abstract

CafeMol: A Coarse-Grained Biomolecular Simulator for Simulating Proteins at Work, Hiroo Kenzaki and Nobuyasu Koga and Naoto Hori and Ryo Kanada and Wenfei Li and Kei-ichi Okazaki and Xin-Qiu Yao and Shoji Takada, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 1979-1989 (2011). (DOI: 10.1021/ct2001045) abstract

An analysis on nanovoid growth in body-centered cubic single crystalline vanadium, S. Z. Xu and Z. M. Hao and Y. Q. Su and Y. Yu and Q. Wan and W. J. Hu, COMPUTATIONAL MATERIALS SCIENCE, 50, 2411-2421 (2011). (DOI: 10.1016/j.commatsci.2011.03.019) abstract

Atomistic simulation study of atomic size effects on B1 (NaCl), B2 (CsCl), and B3 (zinc-blende) crystal stability of binary ionic compounds, X. W. Zhou and F. P. Doty and P. Yang, COMPUTATIONAL MATERIALS SCIENCE, 50, 2470-2481 (2011). (DOI: 10.1016/j.commatsci.2011.03.028) abstract

Effective temperatures of a heated Brownian particle, L. Joly and S. Merabia and J-L. Barrat, EPL, 94, 50007 (2011). (DOI: 10.1209/0295-5075/94/50007) abstract

Fast computation of scattering maps of nanostructures using graphical processing units, Vincent Favre-Nicolin and Johann Coraux and Marie- Ingrid Richard and Hubert Renevier, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 44, 635-640 (2011). (DOI: 10.1107/S0021889811009009) abstract

Nanoconfinement induced anomalous water diffusion inside carbon nanotubes, Hongfei Ye and Hongwu Zhang and Yonggang Zheng and Zhongqiang Zhang, MICROFLUIDICS AND NANOFLUIDICS, 10, 1359-1364 (2011). (DOI: 10.1007/s10404-011-0772-y) abstract

Probing and characterizing the early stages of cavitation in glassy polymers in molecular dynamics simulations, R. Estevez and D. Long, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, 045004 (2011). (DOI: 10.1088/0965-0393/19/4/045004) abstract

Modeling the Self-Assembly of Lipids and Nanotubes in Solution: Forming Vesicles and Bicelles with Transmembrane Nanotube Channels, Meenakshi Dutt and Olga Kuksenok and Michael J. Nayhouse and Steven R. Little and Anna C. Balazs, ACS NANO, 5, 4769-4782 (2011). (DOI: 10.1021/nn201260r) abstract

Structural and thermal properties of calcium using an MEAM potential, Amitava Moitra and Seong-Gon Kim and M. F. Horstemeyer, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 35, 262-268 (2011). (DOI: 10.1016/j.calphad.2011.01.002) abstract

Anomalous deformation twinning in fcc metals at high temperatures, Tanushree Sinha and Yashashree Kulkarni, JOURNAL OF APPLIED PHYSICS, 109, 114315 (2011). (DOI: 10.1063/1.3596517) abstract

Computational study on the structure II clathrate hydrate of methane and large guest molecules, Hamid Erfan-Niya and Hamid Modarress and Esmaeil Zaminpayma, JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY, 70, 227-239 (2011). (DOI: 10.1007/s10847-010-9899-9) abstract

Molecular dynamics study of void effect on nanoimprint of single crystal aluminum, Ying Yuan and Tao Sun and Junjie Zhang and Yongda Yan, APPLIED SURFACE SCIENCE, 257, 7140-7144 (2011). (DOI: 10.1016/j.apsusc.2011.03.073) abstract

Structure, energy, and structural transformations of graphene grain boundaries from atomistic simulations, Te-Huan Liu and Grzegorz Gajewski and Chun-Wei Pao and Chien-Cheng Chang, CARBON, 49, 2306-2317 (2011). (DOI: 10.1016/j.carbon.2011.01.063) abstract

Functional Group Dependence of Solute Partitioning to Various Locations within a DOPC Bilayer: A Comparison of Molecular Dynamics Simulations with Experiment, Ravindra W. Tejwani and Malcolm E. Davis and Bradley D. Anderson and Terry R. Stouch, JOURNAL OF PHARMACEUTICAL SCIENCES, 100, 2136-2146 (2011). (DOI: 10.1002/jps.22441) abstract

Interatomic potentials for the vibrational properties of III-V semiconductor nanostructures, Peng Han and Gabriel Bester, PHYSICAL REVIEW B, 83, 174304 (2011). (DOI: 10.1103/PhysRevB.83.174304) abstract

An electroactuation system based on nanofluids, Baoxing Xu and Yu Qiao and Yibing Li and Qulan Zhou and Xi Chen, APPLIED PHYSICS LETTERS, 98, 221909 (2011). (DOI: 10.1063/1.3597367) abstract

Many-body dissipative particle dynamics simulation of liquid/vapor and liquid/solid interactions, Marco Arienti and Wenxiao Pan and Xiaoyi Li and George Karniadakis, JOURNAL OF CHEMICAL PHYSICS, 134, 204114 (2011). (DOI: 10.1063/1.3590376) abstract

Very-high-strength (60-GPa) carbon nanotube fiber design based on molecular dynamics simulations, Charles F. Cornwell and Charles R. Welch, JOURNAL OF CHEMICAL PHYSICS, 134, 204708 (2011). (DOI: 10.1063/1.3594197) abstract

Molecular dynamics simulation study of nonconcatenated ring polymers in a melt. I. Statics, Jonathan D. Halverson and Won Bo Lee and Gary S. Grest and Alexander Y. Grosberg and Kurt Kremer, JOURNAL OF CHEMICAL PHYSICS, 134, 204904 (2011). (DOI: 10.1063/1.3587137) abstract

Study of effect of indenter shape in nanometric scratching process using molecular dynamics, Peng-zhe Zhu and Yuan-zhong Hu and Hui Wang and Tian-bao Ma, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 528, 4522-4527 (2011). (DOI: 10.1016/j.msea.2011.02.035) abstract

Interfacial mixing during annealing of zinc oxide nanoparticle junctions, Ming Hu and Konstantinos P. Giapis and Dimos Poulikakos, APPLIED PHYSICS LETTERS, 98, 211904 (2011). (DOI: 10.1063/1.3593487) abstract

The role of activation energy and reduced viscosity on the enhancement of water flow through carbon nanotubes, Jeetu S. Babu and Sarith P. Sathian, JOURNAL OF CHEMICAL PHYSICS, 134, 194509 (2011). (DOI: 10.1063/1.3592532) abstract

The potential energy landscape contribution to the dynamic heat capacity, Jonathan R. Brown and John D. McCoy, JOURNAL OF CHEMICAL PHYSICS, 134, 194503 (2011). (DOI: 10.1063/1.3590107) abstract

Stiffness of Contacts between Rough Surfaces, Sreekanth Akarapu and Tristan Sharp and Mark O. Robbins, PHYSICAL REVIEW LETTERS, 106, 204301 (2011). (DOI: 10.1103/PhysRevLett.106.204301) abstract

The switching of rotaxane-based motors, Seungjun Lee and Wei Lu, NANOTECHNOLOGY, 22, 205501 (2011). (DOI: 10.1088/0957-4484/22/20/205501) abstract

Tribological Durability of Silane Monolayers on Silicon, Brandon D. Booth and Steven G. Vilt and J. Ben Lewis and Jose L. Rivera and Edward A. Buehler and Clare McCabe and G. Kane Jennings, LANGMUIR, 27, 5909-5917 (2011). (DOI: 10.1021/la104778q) abstract

Microsecond Molecular Dynamics Simulations of the Kinetic Pathways of Gas Hydrate Formation from Solid Surfaces, Dongsheng Bai and Guangjin Chen and Xianren Zhang and Wenchuan Wang, LANGMUIR, 27, 5961-5967 (2011). (DOI: 10.1021/la105088b) abstract

Effect of Electric Field on Liquid Infiltration into Hydrophobic Nanopores, Baoxing Xu and Yu Qiao and Qulan Zhou and Xi Chen, LANGMUIR, 27, 6349-6357 (2011). (DOI: 10.1021/la200477y) abstract